Molecule SMILES: CC1(C)CC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.10381, 1.19497, 1.04015
Dipole moment mu (Debye): 2.8474
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1226.706
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -403.126589
Internal energy at 298.15 K (Hartree): -403.117568
Enthalpy at 298.15 K (Hartree): -403.116623
Free energy at 298.15 K (Hartree): -403.159917
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1912.4855346781
Atomization energy at 298.15 K (kcal/mol): -1924.6002234321
Atomization enthalpy at 298.15 K (kcal/mol): -1935.861499946
Atomization free energy at 298.15 K (kcal/mol): -1777.1506686481