Molecule SMILES: N=C1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 5.1191, 1.84973, 1.75632
Dipole moment mu (Debye): 2.6617
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 776.2796
Zero-point vibrational energy (Hartree): 0.119704
Internal energy at 0 K (Hartree): -362.531266
Internal energy at 298.15 K (Hartree): -362.525365
Enthalpy at 298.15 K (Hartree): -362.52442
Free energy at 298.15 K (Hartree): -362.561016
Heat capacity at 298.15 K (cal/mol K): 24.277
Atomization energy at 0 K (kcal/mol): -1443.448285047
Atomization energy at 298.15 K (kcal/mol): -1453.077410652
Atomization enthalpy at 298.15 K (kcal/mol): -1461.37433465
Atomization free energy at 298.15 K (kcal/mol): -1341.737233764