Molecule SMILES: CC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 3.18945, 2.01967, 1.56643
Dipole moment mu (Debye): 4.9832
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 836.4334
Zero-point vibrational energy (Hartree): 0.118586
Internal energy at 0 K (Hartree): -362.637604
Internal energy at 298.15 K (Hartree): -362.630352
Enthalpy at 298.15 K (Hartree): -362.629407
Free energy at 298.15 K (Hartree): -362.669138
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1510.1763370891
Atomization energy at 298.15 K (kcal/mol): -1518.957698035
Atomization enthalpy at 298.15 K (kcal/mol): -1527.254622033
Atomization free energy at 298.15 K (kcal/mol): -1409.584761862