Molecule SMILES: C1CC=C(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.44177, 1.45078, 1.12224
Dipole moment mu (Debye): 3.5931
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1042.9953
Zero-point vibrational energy (Hartree): 0.143551
Internal energy at 0 K (Hartree): -363.918415
Internal energy at 298.15 K (Hartree): -363.910488
Enthalpy at 298.15 K (Hartree): -363.909543
Free energy at 298.15 K (Hartree): -363.95098
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1686.045146974
Atomization energy at 298.15 K (kcal/mol): -1696.180044833
Atomization enthalpy at 298.15 K (kcal/mol): -1705.662960841
Atomization free energy at 298.15 K (kcal/mol): -1572.729571754