Molecule SMILES: CN1C2C3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.66587, 1.63378, 1.31543
Dipole moment mu (Debye): 2.6563
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1018.6575
Zero-point vibrational energy (Hartree): 0.146777
Internal energy at 0 K (Hartree): -401.88128
Internal energy at 298.15 K (Hartree): -401.87334
Enthalpy at 298.15 K (Hartree): -401.872396
Free energy at 298.15 K (Hartree): -401.913864
Heat capacity at 298.15 K (cal/mol K): 30.448
Atomization energy at 0 K (kcal/mol): -1758.894549311
Atomization energy at 298.15 K (kcal/mol): -1769.910469806
Atomization enthalpy at 298.15 K (kcal/mol): -1779.986381819
Atomization free energy at 298.15 K (kcal/mol): -1636.463778357