Molecule SMILES: O=C1COC2CC(C2)N1
Rotational constants A, B, C (GHz): 2.90492, 1.61968, 1.26884
Dipole moment mu (Debye): 4.0915
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1011.0771
Zero-point vibrational energy (Hartree): 0.15017
Internal energy at 0 K (Hartree): -439.095656
Internal energy at 298.15 K (Hartree): -439.08832
Enthalpy at 298.15 K (Hartree): -439.087375
Free energy at 298.15 K (Hartree): -439.127456
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1756.7415659321
Atomization energy at 298.15 K (kcal/mol): -1768.1358743541
Atomization enthalpy at 298.15 K (kcal/mol): -1778.211158858
Atomization free energy at 298.15 K (kcal/mol): -1633.56280425