Molecule SMILES: O=C1NC=C2CCCC12
Rotational constants A, B, C (GHz): 3.19095, 1.49163, 1.07533
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1102.0368
Zero-point vibrational energy (Hartree): 0.150664
Internal energy at 0 K (Hartree): -402.004306
Internal energy at 298.15 K (Hartree): -401.996816
Enthalpy at 298.15 K (Hartree): -401.995872
Free energy at 298.15 K (Hartree): -402.036425
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1836.094471545
Atomization energy at 298.15 K (kcal/mol): -1847.3927710901
Atomization enthalpy at 298.15 K (kcal/mol): -1857.468683103
Atomization free energy at 298.15 K (kcal/mol): -1713.371908906