Molecule SMILES: O=C1NC=CCC11CO1
Rotational constants A, B, C (GHz): 2.55823, 1.85003, 1.2049
Dipole moment mu (Debye): 3.3283
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1003.8812
Zero-point vibrational energy (Hartree): 0.125651
Internal energy at 0 K (Hartree): -437.908703
Internal energy at 298.15 K (Hartree): -437.901219
Enthalpy at 298.15 K (Hartree): -437.900274
Free energy at 298.15 K (Hartree): -437.94083
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1639.769495769
Atomization energy at 298.15 K (kcal/mol): -1649.2938273711
Atomization enthalpy at 298.15 K (kcal/mol): -1658.183119865
Atomization free energy at 298.15 K (kcal/mol): -1530.1668913021