Molecule SMILES: CC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.05138, 1.41166, 1.23248
Dipole moment mu (Debye): 4.5537
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 977.6145
Zero-point vibrational energy (Hartree): 0.118805
Internal energy at 0 K (Hartree): -362.67789
Internal energy at 298.15 K (Hartree): -362.670425
Enthalpy at 298.15 K (Hartree): -362.669481
Free energy at 298.15 K (Hartree): -362.709993
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1535.456164663
Atomization energy at 298.15 K (kcal/mol): -1544.103866192
Atomization enthalpy at 298.15 K (kcal/mol): -1552.401417699
Atomization free energy at 298.15 K (kcal/mol): -1435.221642057