Molecule SMILES: OCCN1CC1C=O
Rotational constants A, B, C (GHz): 4.96278, 0.98389, 0.92689
Dipole moment mu (Debye): 2.5521
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1247.6584
Zero-point vibrational energy (Hartree): 0.140794
Internal energy at 0 K (Hartree): -400.965608
Internal energy at 298.15 K (Hartree): -400.957192
Enthalpy at 298.15 K (Hartree): -400.956248
Free energy at 298.15 K (Hartree): -400.999224
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1578.983326448
Atomization energy at 298.15 K (kcal/mol): -1588.8107448971
Atomization enthalpy at 298.15 K (kcal/mol): -1598.294288414
Atomization free energy at 298.15 K (kcal/mol): -1466.0712395151