Molecule SMILES: N=C1OC23CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.55823, 1.5533, 1.50786
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 923.1799
Zero-point vibrational energy (Hartree): 0.12509
Internal energy at 0 K (Hartree): -400.621983
Internal energy at 298.15 K (Hartree): -400.615514
Enthalpy at 298.15 K (Hartree): -400.61457
Free energy at 298.15 K (Hartree): -400.652544
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1596.525968052
Atomization energy at 298.15 K (kcal/mol): -1606.687848798
Atomization enthalpy at 298.15 K (kcal/mol): -1615.577768801
Atomization free energy at 298.15 K (kcal/mol): -1486.196708163