Molecule SMILES: CC(C)CC(O)C1CN1
Rotational constants A, B, C (GHz): 3.16094, 0.76458, 0.73727
Dipole moment mu (Debye): 1.6639
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1708.777
Zero-point vibrational energy (Hartree): 0.215757
Internal energy at 0 K (Hartree): -405.525819
Internal energy at 298.15 K (Hartree): -405.514884
Enthalpy at 298.15 K (Hartree): -405.513939
Free energy at 298.15 K (Hartree): -405.562674
Heat capacity at 298.15 K (cal/mol K): 39.923
Atomization energy at 0 K (kcal/mol): -2162.3207129201
Atomization energy at 298.15 K (kcal/mol): -2176.7885604241
Atomization enthalpy at 298.15 K (kcal/mol): -2190.421820958
Atomization free energy at 298.15 K (kcal/mol): -2002.4571475891