Molecule SMILES: CC12N=COC3CC1C23
Rotational constants A, B, C (GHz): 2.82358, 1.98347, 1.46626
Dipole moment mu (Debye): 1.9592
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 930.4372
Zero-point vibrational energy (Hartree): 0.149867
Internal energy at 0 K (Hartree): -401.936461
Internal energy at 298.15 K (Hartree): -401.92952
Enthalpy at 298.15 K (Hartree): -401.928575
Free energy at 298.15 K (Hartree): -401.967305
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1793.52112344
Atomization energy at 298.15 K (kcal/mol): -1805.1639254261
Atomization enthalpy at 298.15 K (kcal/mol): -1815.23920993
Atomization free energy at 298.15 K (kcal/mol): -1669.998486826