Molecule SMILES: OC1COC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.66112, 1.64254, 1.23502
Dipole moment mu (Debye): 1.9701
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1033.3213
Zero-point vibrational energy (Hartree): 0.149596
Internal energy at 0 K (Hartree): -439.081937
Internal energy at 298.15 K (Hartree): -439.074175
Enthalpy at 298.15 K (Hartree): -439.073231
Free energy at 298.15 K (Hartree): -439.114528
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1748.132769961
Atomization energy at 298.15 K (kcal/mol): -1759.2597595491
Atomization enthalpy at 298.15 K (kcal/mol): -1769.3356715621
Atomization free energy at 298.15 K (kcal/mol): -1625.450367898