Molecule SMILES: CN1CC1(CO)C1CO1
Rotational constants A, B, C (GHz): 2.53775, 1.25949, 1.00169
Dipole moment mu (Debye): 1.0416
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1250.6346
Zero-point vibrational energy (Hartree): 0.169199
Internal energy at 0 K (Hartree): -440.213995
Internal energy at 298.15 K (Hartree): -440.204397
Enthalpy at 298.15 K (Hartree): -440.203453
Free energy at 298.15 K (Hartree): -440.248731
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1830.6577335691
Atomization energy at 298.15 K (kcal/mol): -1842.409722121
Atomization enthalpy at 298.15 K (kcal/mol): -1853.671626144
Atomization free energy at 298.15 K (kcal/mol): -1695.950376539