Molecule SMILES: N=C1OCC11CC=CC1
Rotational constants A, B, C (GHz): 3.21346, 1.30374, 1.22371
Dipole moment mu (Debye): 2.3755
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1087.8219
Zero-point vibrational energy (Hartree): 0.149277
Internal energy at 0 K (Hartree): -401.959544
Internal energy at 298.15 K (Hartree): -401.951884
Enthalpy at 298.15 K (Hartree): -401.95094
Free energy at 298.15 K (Hartree): -401.992151
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1808.005913687
Atomization energy at 298.15 K (kcal/mol): -1819.197536702
Atomization enthalpy at 298.15 K (kcal/mol): -1829.273448715
Atomization free energy at 298.15 K (kcal/mol): -1685.58957544