Molecule SMILES: CC1NC(=O)CC=C1C
Rotational constants A, B, C (GHz): 2.75707, 1.31842, 0.9659
Dipole moment mu (Debye): 4.0068
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1255.3196
Zero-point vibrational energy (Hartree): 0.171511
Internal energy at 0 K (Hartree): -403.210153
Internal energy at 298.15 K (Hartree): -403.201032
Enthalpy at 298.15 K (Hartree): -403.200088
Free energy at 298.15 K (Hartree): -403.244362
Heat capacity at 298.15 K (cal/mol K): 34.232
Atomization energy at 0 K (kcal/mol): -1964.922696754
Atomization energy at 298.15 K (kcal/mol): -1976.974634608
Atomization enthalpy at 298.15 K (kcal/mol): -1988.236538631
Atomization free energy at 298.15 K (kcal/mol): -1830.140666153