Molecule SMILES: CC1CCC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.07854, 1.62606, 0.96515
Dipole moment mu (Debye): 4.4932
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1239.5022
Zero-point vibrational energy (Hartree): 0.172884
Internal energy at 0 K (Hartree): -403.199679
Internal energy at 298.15 K (Hartree): -403.191049
Enthalpy at 298.15 K (Hartree): -403.190104
Free energy at 298.15 K (Hartree): -403.233086
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1958.3501674881
Atomization energy at 298.15 K (kcal/mol): -1970.7102122611
Atomization enthalpy at 298.15 K (kcal/mol): -1981.971488775
Atomization free energy at 298.15 K (kcal/mol): -1823.0648746691