Molecule SMILES: CN1CC2(C)CC2C1=O
Rotational constants A, B, C (GHz): 2.884, 1.40574, 1.10255
Dipole moment mu (Debye): 3.8165
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1169.1451
Zero-point vibrational energy (Hartree): 0.171616
Internal energy at 0 K (Hartree): -403.192108
Internal energy at 298.15 K (Hartree): -403.183296
Enthalpy at 298.15 K (Hartree): -403.182352
Free energy at 298.15 K (Hartree): -403.22526
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1953.5992968491
Atomization energy at 298.15 K (kcal/mol): -1965.845134984
Atomization enthalpy at 298.15 K (kcal/mol): -1977.107039007
Atomization free energy at 298.15 K (kcal/mol): -1818.153989235