Molecule SMILES: O=C1OCC1CC1CN1
Rotational constants A, B, C (GHz): 3.44009, 1.09313, 0.89265
Dipole moment mu (Debye): 4.4519
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1289.2087
Zero-point vibrational energy (Hartree): 0.148731
Internal energy at 0 K (Hartree): -439.079104
Internal energy at 298.15 K (Hartree): -439.070838
Enthalpy at 298.15 K (Hartree): -439.069894
Free energy at 298.15 K (Hartree): -439.112774
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1746.355036964
Atomization energy at 298.15 K (kcal/mol): -1757.165762016
Atomization enthalpy at 298.15 K (kcal/mol): -1767.241674029
Atomization free energy at 298.15 K (kcal/mol): -1624.349717112