Molecule SMILES: O=CC1NC1C1CCO1
Rotational constants A, B, C (GHz): 3.15215, 1.16372, 0.98049
Dipole moment mu (Debye): 4.7083
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1226.775
Zero-point vibrational energy (Hartree): 0.147326
Internal energy at 0 K (Hartree): -439.040771
Internal energy at 298.15 K (Hartree): -439.032162
Enthalpy at 298.15 K (Hartree): -439.031218
Free energy at 298.15 K (Hartree): -439.075631
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1722.3007344671
Atomization energy at 298.15 K (kcal/mol): -1732.8962239321
Atomization enthalpy at 298.15 K (kcal/mol): -1742.972135945
Atomization free energy at 298.15 K (kcal/mol): -1601.042150325