Molecule SMILES: N=C1OC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.56667, 1.52845, 1.33016
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 991.2965
Zero-point vibrational energy (Hartree): 0.150462
Internal energy at 0 K (Hartree): -401.898706
Internal energy at 298.15 K (Hartree): -401.892132
Enthalpy at 298.15 K (Hartree): -401.891188
Free energy at 298.15 K (Hartree): -401.929441
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1769.829521145
Atomization energy at 298.15 K (kcal/mol): -1781.702618934
Atomization enthalpy at 298.15 K (kcal/mol): -1791.778530947
Atomization free energy at 298.15 K (kcal/mol): -1646.23848605