Molecule SMILES: OCC1CC11CNC1=O
Rotational constants A, B, C (GHz): 3.49099, 0.97587, 0.87361
Dipole moment mu (Debye): 4.6233
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1341.5537
Zero-point vibrational energy (Hartree): 0.146945
Internal energy at 0 K (Hartree): -439.08201
Internal energy at 298.15 K (Hartree): -439.072759
Enthalpy at 298.15 K (Hartree): -439.071815
Free energy at 298.15 K (Hartree): -439.116843
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1748.1785781181
Atomization energy at 298.15 K (kcal/mol): -1758.371206805
Atomization enthalpy at 298.15 K (kcal/mol): -1768.447118818
Atomization free energy at 298.15 K (kcal/mol): -1626.9030512331