Molecule SMILES: OCC1CC2NC12C=O
Rotational constants A, B, C (GHz): 2.28049, 1.44291, 1.04279
Dipole moment mu (Debye): 2.3141
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1169.8
Zero-point vibrational energy (Hartree): 0.147057
Internal energy at 0 K (Hartree): -439.045016
Internal energy at 298.15 K (Hartree): -439.036225
Enthalpy at 298.15 K (Hartree): -439.035281
Free energy at 298.15 K (Hartree): -439.078908
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1724.964510172
Atomization energy at 298.15 K (kcal/mol): -1735.4457929991
Atomization enthalpy at 298.15 K (kcal/mol): -1745.521705012
Atomization free energy at 298.15 K (kcal/mol): -1603.098497318