Molecule SMILES: CC1=CCC2NC12CO
Rotational constants A, B, C (GHz): 2.3941, 1.55667, 1.08682
Dipole moment mu (Debye): 2.6139
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1165.5546
Zero-point vibrational energy (Hartree): 0.17109
Internal energy at 0 K (Hartree): -403.132959
Internal energy at 298.15 K (Hartree): -403.124016
Enthalpy at 298.15 K (Hartree): -403.123072
Free energy at 298.15 K (Hartree): -403.166257
Heat capacity at 298.15 K (cal/mol K): 34.038
Atomization energy at 0 K (kcal/mol): -1916.4827670081
Atomization energy at 298.15 K (kcal/mol): -1928.646401464
Atomization enthalpy at 298.15 K (kcal/mol): -1939.908305487
Atomization free energy at 298.15 K (kcal/mol): -1781.129075708