Molecule SMILES: O=C1NC(C=C1)C1CC1
Rotational constants A, B, C (GHz): 4.34118, 1.00842, 0.86405
Dipole moment mu (Debye): 4.4421
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1325.4631
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -401.982892
Internal energy at 298.15 K (Hartree): -401.974801
Enthalpy at 298.15 K (Hartree): -401.973857
Free energy at 298.15 K (Hartree): -402.016206
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1822.656993819
Atomization energy at 298.15 K (kcal/mol): -1833.5781604551
Atomization enthalpy at 298.15 K (kcal/mol): -1843.654072468
Atomization free energy at 298.15 K (kcal/mol): -1700.684304435