Molecule SMILES: CC1C=C(C)C(=O)N1C
Rotational constants A, B, C (GHz): 2.32809, 1.57587, 1.00753
Dipole moment mu (Debye): 3.6841
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1226.3219
Zero-point vibrational energy (Hartree): 0.17019
Internal energy at 0 K (Hartree): -403.214806
Internal energy at 298.15 K (Hartree): -403.205104
Enthalpy at 298.15 K (Hartree): -403.20416
Free energy at 298.15 K (Hartree): -403.249248
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1967.8424961311
Atomization energy at 298.15 K (kcal/mol): -1979.5298512561
Atomization enthalpy at 298.15 K (kcal/mol): -1990.791755279
Atomization free energy at 298.15 K (kcal/mol): -1833.2066751271