Molecule SMILES: O=CNC1COCC=C1
Rotational constants A, B, C (GHz): 3.97727, 0.96451, 0.85383
Dipole moment mu (Debye): 4.3171
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1348.8998
Zero-point vibrational energy (Hartree): 0.148936
Internal energy at 0 K (Hartree): -439.110421
Internal energy at 298.15 K (Hartree): -439.10205
Enthalpy at 298.15 K (Hartree): -439.101106
Free energy at 298.15 K (Hartree): -439.144439
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1766.006736317
Atomization energy at 298.15 K (kcal/mol): -1776.7515729241
Atomization enthalpy at 298.15 K (kcal/mol): -1786.827484937
Atomization free energy at 298.15 K (kcal/mol): -1644.219789597