Molecule SMILES: CC1NC(=O)C=CC1C
Rotational constants A, B, C (GHz): 2.91613, 1.32308, 1.0556
Dipole moment mu (Debye): 4.3029
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1194.0799
Zero-point vibrational energy (Hartree): 0.172284
Internal energy at 0 K (Hartree): -403.204676
Internal energy at 298.15 K (Hartree): -403.195995
Enthalpy at 298.15 K (Hartree): -403.195051
Free energy at 298.15 K (Hartree): -403.237626
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1961.485829961
Atomization energy at 298.15 K (kcal/mol): -1973.813871775
Atomization enthalpy at 298.15 K (kcal/mol): -1985.075775798
Atomization free energy at 298.15 K (kcal/mol): -1825.913765529