Molecule SMILES: CN1C(=O)C2(C)CC12C
Rotational constants A, B, C (GHz): 2.04133, 1.81501, 1.17289
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1137.8965
Zero-point vibrational energy (Hartree): 0.168997
Internal energy at 0 K (Hartree): -403.158227
Internal energy at 298.15 K (Hartree): -403.148472
Enthalpy at 298.15 K (Hartree): -403.147528
Free energy at 298.15 K (Hartree): -403.192372
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1932.33866442
Atomization energy at 298.15 K (kcal/mol): -1943.992761568
Atomization enthalpy at 298.15 K (kcal/mol): -1955.254665591
Atomization free energy at 298.15 K (kcal/mol): -1797.516473243