Molecule SMILES: N=C1OC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.545, 1.86987, 1.28318
Dipole moment mu (Debye): 2.8235
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1007.1683
Zero-point vibrational energy (Hartree): 0.149187
Internal energy at 0 K (Hartree): -401.941875
Internal energy at 298.15 K (Hartree): -401.93452
Enthalpy at 298.15 K (Hartree): -401.933576
Free energy at 298.15 K (Hartree): -401.973617
Heat capacity at 298.15 K (cal/mol K): 29.634
Atomization energy at 0 K (kcal/mol): -1796.918457166
Atomization energy at 298.15 K (kcal/mol): -1808.301470426
Atomization enthalpy at 298.15 K (kcal/mol): -1818.377382439
Atomization free energy at 298.15 K (kcal/mol): -1673.959323634