Molecule SMILES: CC1C2CCOC(=O)N12
Rotational constants A, B, C (GHz): 2.28473, 1.93599, 1.30264
Dipole moment mu (Debye): 5.115
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1010.2791
Zero-point vibrational energy (Hartree): 0.149183
Internal energy at 0 K (Hartree): -439.108118
Internal energy at 298.15 K (Hartree): -439.100279
Enthalpy at 298.15 K (Hartree): -439.099335
Free energy at 298.15 K (Hartree): -439.140431
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1764.5615830901
Atomization energy at 298.15 K (kcal/mol): -1775.640254485
Atomization enthalpy at 298.15 K (kcal/mol): -1785.716166498
Atomization free energy at 298.15 K (kcal/mol): -1641.704733525