Molecule SMILES: CC1(CCC=C1)C(N)=O
Rotational constants A, B, C (GHz): 2.46894, 1.45756, 1.25572
Dipole moment mu (Debye): 3.5183
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1110.4379
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -403.202879
Internal energy at 298.15 K (Hartree): -403.193587
Enthalpy at 298.15 K (Hartree): -403.192643
Free energy at 298.15 K (Hartree): -403.237318
Heat capacity at 298.15 K (cal/mol K): 35.037
Atomization energy at 0 K (kcal/mol): -1960.3581962881
Atomization energy at 298.15 K (kcal/mol): -1972.3028301031
Atomization enthalpy at 298.15 K (kcal/mol): -1983.564734126
Atomization free energy at 298.15 K (kcal/mol): -1825.7204927571