Molecule SMILES: O=C1NC2CC(C2)CO1
Rotational constants A, B, C (GHz): 3.0145, 1.60719, 1.27959
Dipole moment mu (Debye): 4.9686
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1007.1348
Zero-point vibrational energy (Hartree): 0.150634
Internal energy at 0 K (Hartree): -439.112959
Internal energy at 298.15 K (Hartree): -439.105607
Enthalpy at 298.15 K (Hartree): -439.104663
Free energy at 298.15 K (Hartree): -439.145014
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1767.599354159
Atomization energy at 298.15 K (kcal/mol): -1778.9836224371
Atomization enthalpy at 298.15 K (kcal/mol): -1789.05953445
Atomization free energy at 298.15 K (kcal/mol): -1644.580607272