Molecule SMILES: N=C1CC23CC(C2)C3O1
Rotational constants A, B, C (GHz): 4.09842, 1.42704, 1.30444
Dipole moment mu (Debye): 2.8772
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1004.9864
Zero-point vibrational energy (Hartree): 0.150382
Internal energy at 0 K (Hartree): -401.896712
Internal energy at 298.15 K (Hartree): -401.890117
Enthalpy at 298.15 K (Hartree): -401.889173
Free energy at 298.15 K (Hartree): -401.927523
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1768.578268199
Atomization energy at 298.15 K (kcal/mol): -1780.438188299
Atomization enthalpy at 298.15 K (kcal/mol): -1790.514100312
Atomization free energy at 298.15 K (kcal/mol): -1645.034923788