Molecule SMILES: O=CN1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.77117, 0.76045, 0.70941
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1547.5786
Zero-point vibrational energy (Hartree): 0.147282
Internal energy at 0 K (Hartree): -439.065307
Internal energy at 298.15 K (Hartree): -439.056484
Enthalpy at 298.15 K (Hartree): -439.055539
Free energy at 298.15 K (Hartree): -439.101028
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1737.6972952911
Atomization energy at 298.15 K (kcal/mol): -1748.1584978301
Atomization enthalpy at 298.15 K (kcal/mol): -1758.233782334
Atomization free energy at 298.15 K (kcal/mol): -1616.978996398