Molecule SMILES: CC1(CC=CNC1=O)C
Rotational constants A, B, C (GHz): 2.24951, 1.76036, 1.27007
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1073.6518
Zero-point vibrational energy (Hartree): 0.171583
Internal energy at 0 K (Hartree): -403.210069
Internal energy at 298.15 K (Hartree): -403.201224
Enthalpy at 298.15 K (Hartree): -403.20028
Free energy at 298.15 K (Hartree): -403.242969
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1964.869985998
Atomization energy at 298.15 K (kcal/mol): -1977.0951163361
Atomization enthalpy at 298.15 K (kcal/mol): -1988.357020359
Atomization free energy at 298.15 K (kcal/mol): -1829.2665461161