Molecule SMILES: CC1CCC=C1C(N)=O
Rotational constants A, B, C (GHz): 2.52163, 1.35643, 0.96783
Dipole moment mu (Debye): 3.3805
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1257.1473
Zero-point vibrational energy (Hartree): 0.171774
Internal energy at 0 K (Hartree): -403.20844
Internal energy at 298.15 K (Hartree): -403.199289
Enthalpy at 298.15 K (Hartree): -403.198344
Free energy at 298.15 K (Hartree): -403.242426
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -1963.8477738371
Atomization energy at 298.15 K (kcal/mol): -1975.8808864211
Atomization enthalpy at 298.15 K (kcal/mol): -1987.142162935
Atomization free energy at 298.15 K (kcal/mol): -1828.9258087291