Molecule SMILES: CN1CC(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.09748, 1.43158, 1.13997
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1204.4077
Zero-point vibrational energy (Hartree): 0.192085
Internal energy at 0 K (Hartree): -441.451746
Internal energy at 298.15 K (Hartree): -441.441338
Enthalpy at 298.15 K (Hartree): -441.440393
Free energy at 298.15 K (Hartree): -441.486781
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -1979.5060059141
Atomization energy at 298.15 K (kcal/mol): -1992.526817664
Atomization enthalpy at 298.15 K (kcal/mol): -2004.974086188
Atomization free energy at 298.15 K (kcal/mol): -1831.615312303