Molecule SMILES: N=C1OCC11C2CC1C2
Rotational constants A, B, C (GHz): 3.16523, 1.59842, 1.22271
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1027.9209
Zero-point vibrational energy (Hartree): 0.149631
Internal energy at 0 K (Hartree): -401.893369
Internal energy at 298.15 K (Hartree): -401.886268
Enthalpy at 298.15 K (Hartree): -401.885323
Free energy at 298.15 K (Hartree): -401.924891
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1766.480505612
Atomization energy at 298.15 K (kcal/mol): -1778.022906158
Atomization enthalpy at 298.15 K (kcal/mol): -1788.098190662
Atomization free energy at 298.15 K (kcal/mol): -1643.3833201