Molecule SMILES: CC1C2C3CN2C1C3=O
Rotational constants A, B, C (GHz): 2.50826, 2.04537, 1.47038
Dipole moment mu (Debye): 2.1853
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 939.5754
Zero-point vibrational energy (Hartree): 0.149435
Internal energy at 0 K (Hartree): -401.910519
Internal energy at 298.15 K (Hartree): -401.903448
Enthalpy at 298.15 K (Hartree): -401.902504
Free energy at 298.15 K (Hartree): -401.941774
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1777.2422849621
Atomization energy at 298.15 K (kcal/mol): -1788.8035107781
Atomization enthalpy at 298.15 K (kcal/mol): -1798.879422791
Atomization free energy at 298.15 K (kcal/mol): -1653.9775545471