Molecule SMILES: N=COC12CCC1OC2
Rotational constants A, B, C (GHz): 3.54303, 1.12818, 0.98795
Dipole moment mu (Debye): 3.0665
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1224.5932
Zero-point vibrational energy (Hartree): 0.147053
Internal energy at 0 K (Hartree): -439.040558
Internal energy at 298.15 K (Hartree): -439.032119
Enthalpy at 298.15 K (Hartree): -439.031175
Free energy at 298.15 K (Hartree): -439.074846
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1722.16707505
Atomization energy at 298.15 K (kcal/mol): -1732.869241045
Atomization enthalpy at 298.15 K (kcal/mol): -1742.945153058
Atomization free energy at 298.15 K (kcal/mol): -1600.54955576