Molecule SMILES: N=C1CC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.55734, 1.45504, 1.36162
Dipole moment mu (Debye): 2.6571
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1004.7979
Zero-point vibrational energy (Hartree): 0.149361
Internal energy at 0 K (Hartree): -401.925055
Internal energy at 298.15 K (Hartree): -401.917941
Enthalpy at 298.15 K (Hartree): -401.916996
Free energy at 298.15 K (Hartree): -401.956482
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1786.363755786
Atomization energy at 298.15 K (kcal/mol): -1797.897998715
Atomization enthalpy at 298.15 K (kcal/mol): -1807.973283219
Atomization free energy at 298.15 K (kcal/mol): -1663.206956919