Molecule SMILES: CC1(NC=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.97964, 1.3672, 1.22409
Dipole moment mu (Debye): 3.4467
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1107.576
Zero-point vibrational energy (Hartree): 0.171576
Internal energy at 0 K (Hartree): -403.12168
Internal energy at 298.15 K (Hartree): -403.113275
Enthalpy at 298.15 K (Hartree): -403.112331
Free energy at 298.15 K (Hartree): -403.15472
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1909.4050929971
Atomization energy at 298.15 K (kcal/mol): -1921.906327295
Atomization enthalpy at 298.15 K (kcal/mol): -1933.168231318
Atomization free energy at 298.15 K (kcal/mol): -1773.889504375