Molecule SMILES: CCC1CNC=C1C=O
Rotational constants A, B, C (GHz): 1.81579, 1.61561, 0.89239
Dipole moment mu (Debye): 5.2139
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1311.9852
Zero-point vibrational energy (Hartree): 0.171644
Internal energy at 0 K (Hartree): -403.181937
Internal energy at 298.15 K (Hartree): -403.172804
Enthalpy at 298.15 K (Hartree): -403.17186
Free energy at 298.15 K (Hartree): -403.216091
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1947.21690281
Atomization energy at 298.15 K (kcal/mol): -1959.261310556
Atomization enthalpy at 298.15 K (kcal/mol): -1970.523214579
Atomization free energy at 298.15 K (kcal/mol): -1812.400359214