Molecule SMILES: CN1CC1(C)COC=O
Rotational constants A, B, C (GHz): 2.53618, 1.08205, 0.95331
Dipole moment mu (Debye): 4.5144
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1335.8308
Zero-point vibrational energy (Hartree): 0.168296
Internal energy at 0 K (Hartree): -440.278009
Internal energy at 298.15 K (Hartree): -440.267944
Enthalpy at 298.15 K (Hartree): -440.267
Free energy at 298.15 K (Hartree): -440.313703
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1870.827094695
Atomization energy at 298.15 K (kcal/mol): -1882.2860365441
Atomization enthalpy at 298.15 K (kcal/mol): -1893.547940567
Atomization free energy at 298.15 K (kcal/mol): -1736.720891287