Molecule SMILES: CN=C1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.67296, 1.2771, 1.12598
Dipole moment mu (Debye): 2.9458
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1159.9936
Zero-point vibrational energy (Hartree): 0.172344
Internal energy at 0 K (Hartree): -403.152432
Internal energy at 298.15 K (Hartree): -403.144258
Enthalpy at 298.15 K (Hartree): -403.143313
Free energy at 298.15 K (Hartree): -403.186165
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1928.702249765
Atomization energy at 298.15 K (kcal/mol): -1941.348438642
Atomization enthalpy at 298.15 K (kcal/mol): -1952.609715156
Atomization free energy at 298.15 K (kcal/mol): -1793.6215248801