Molecule SMILES: N=C1OC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.88254, 1.91372, 1.62389
Dipole moment mu (Debye): 3.1798
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 895.8388
Zero-point vibrational energy (Hartree): 0.151374
Internal energy at 0 K (Hartree): -401.934665
Internal energy at 298.15 K (Hartree): -401.928338
Enthalpy at 298.15 K (Hartree): -401.927394
Free energy at 298.15 K (Hartree): -401.965094
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1792.394117276
Atomization energy at 298.15 K (kcal/mol): -1804.422209788
Atomization enthalpy at 298.15 K (kcal/mol): -1814.498121801
Atomization free energy at 298.15 K (kcal/mol): -1668.611064427