Molecule SMILES: CCC12OCC1C2C#N
Rotational constants A, B, C (GHz): 2.40145, 1.40747, 1.13222
Dipole moment mu (Debye): 4.9585
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1154.8073
Zero-point vibrational energy (Hartree): 0.147036
Internal energy at 0 K (Hartree): -401.926671
Internal energy at 298.15 K (Hartree): -401.917971
Enthalpy at 298.15 K (Hartree): -401.917027
Free energy at 298.15 K (Hartree): -401.960367
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1787.3778103301
Atomization energy at 298.15 K (kcal/mol): -1797.9168239851
Atomization enthalpy at 298.15 K (kcal/mol): -1807.992735998
Atomization free energy at 298.15 K (kcal/mol): -1665.644829384