Molecule SMILES: CC1NC1(C)C1CC1O
Rotational constants A, B, C (GHz): 2.99472, 1.10161, 1.0184
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1311.0538
Zero-point vibrational energy (Hartree): 0.192259
Internal energy at 0 K (Hartree): -404.307961
Internal energy at 298.15 K (Hartree): -404.297857
Enthalpy at 298.15 K (Hartree): -404.296913
Free energy at 298.15 K (Hartree): -404.343378
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -2025.955477112
Atomization energy at 298.15 K (kcal/mol): -2039.1676791071
Atomization enthalpy at 298.15 K (kcal/mol): -2051.61557514
Atomization free energy at 298.15 K (kcal/mol): -1878.560515611