Molecule SMILES: CN1CC(O)(C1)C1CO1
Rotational constants A, B, C (GHz): 2.82082, 1.20987, 1.02467
Dipole moment mu (Debye): 0.8582
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1244.2051
Zero-point vibrational energy (Hartree): 0.169365
Internal energy at 0 K (Hartree): -440.227047
Internal energy at 298.15 K (Hartree): -440.217933
Enthalpy at 298.15 K (Hartree): -440.216989
Free energy at 298.15 K (Hartree): -440.260981
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1838.8479810371
Atomization energy at 298.15 K (kcal/mol): -1850.903683945
Atomization enthalpy at 298.15 K (kcal/mol): -1862.165587968
Atomization free energy at 298.15 K (kcal/mol): -1703.637361789