Molecule SMILES: C1CC=CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.24572, 1.58967, 1.10502
Dipole moment mu (Debye): 3.4189
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1148.8692
Zero-point vibrational energy (Hartree): 0.17405
Internal energy at 0 K (Hartree): -403.187684
Internal energy at 298.15 K (Hartree): -403.179528
Enthalpy at 298.15 K (Hartree): -403.178583
Free energy at 298.15 K (Hartree): -403.220343
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1950.8231970331
Atomization energy at 298.15 K (kcal/mol): -1963.480681072
Atomization enthalpy at 298.15 K (kcal/mol): -1974.741957586
Atomization free energy at 298.15 K (kcal/mol): -1815.068527482