Molecule SMILES: CC1CC1C1=CON=C1
Rotational constants A, B, C (GHz): 3.59076, 1.07345, 1.01187
Dipole moment mu (Debye): 3.3277
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1237.5097
Zero-point vibrational energy (Hartree): 0.148416
Internal energy at 0 K (Hartree): -401.932398
Internal energy at 298.15 K (Hartree): -401.924312
Enthalpy at 298.15 K (Hartree): -401.923368
Free energy at 298.15 K (Hartree): -401.966069
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1790.971554373
Atomization energy at 298.15 K (kcal/mol): -1801.8958585541
Atomization enthalpy at 298.15 K (kcal/mol): -1811.971770567
Atomization free energy at 298.15 K (kcal/mol): -1669.2228857021