Molecule SMILES: COC(=O)C1(C)CCN1
Rotational constants A, B, C (GHz): 2.51349, 1.3401, 1.10456
Dipole moment mu (Debye): 1.8228
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1206.5595
Zero-point vibrational energy (Hartree): 0.169898
Internal energy at 0 K (Hartree): -440.297374
Internal energy at 298.15 K (Hartree): -440.287582
Enthalpy at 298.15 K (Hartree): -440.286637
Free energy at 298.15 K (Hartree): -440.333558
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -1882.9788064801
Atomization energy at 298.15 K (kcal/mol): -1894.609058286
Atomization enthalpy at 298.15 K (kcal/mol): -1905.8703348
Atomization free energy at 298.15 K (kcal/mol): -1749.180082482