Molecule SMILES: CN=COC12CC1CC2
Rotational constants A, B, C (GHz): 5.1244, 0.78687, 0.7539
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1592.0368
Zero-point vibrational energy (Hartree): 0.169749
Internal energy at 0 K (Hartree): -403.111387
Internal energy at 298.15 K (Hartree): -403.102314
Enthalpy at 298.15 K (Hartree): -403.101369
Free energy at 298.15 K (Hartree): -403.145947
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1902.94614286
Atomization energy at 298.15 K (kcal/mol): -1915.028201146
Atomization enthalpy at 298.15 K (kcal/mol): -1926.28947766
Atomization free energy at 298.15 K (kcal/mol): -1768.384367918