Molecule SMILES: CN=C1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.85252, 1.2175, 1.07912
Dipole moment mu (Debye): 2.2285
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1171.6151
Zero-point vibrational energy (Hartree): 0.148794
Internal energy at 0 K (Hartree): -401.957537
Internal energy at 298.15 K (Hartree): -401.949599
Enthalpy at 298.15 K (Hartree): -401.948655
Free energy at 298.15 K (Hartree): -401.990427
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1806.746503124
Atomization energy at 298.15 K (kcal/mol): -1817.763678637
Atomization enthalpy at 298.15 K (kcal/mol): -1827.83959065
Atomization free energy at 298.15 K (kcal/mol): -1684.507749924