Molecule SMILES: CCC12NC1C=CC2O
Rotational constants A, B, C (GHz): 2.6291, 1.53011, 1.19242
Dipole moment mu (Debye): 2.4649
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1112.2081
Zero-point vibrational energy (Hartree): 0.171717
Internal energy at 0 K (Hartree): -403.132115
Internal energy at 298.15 K (Hartree): -403.123567
Enthalpy at 298.15 K (Hartree): -403.122623
Free energy at 298.15 K (Hartree): -403.165075
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1915.953149412
Atomization energy at 298.15 K (kcal/mol): -1928.364649923
Atomization enthalpy at 298.15 K (kcal/mol): -1939.626553946
Atomization free energy at 298.15 K (kcal/mol): -1780.38736007