Molecule SMILES: CC1(OC1C#N)C1CO1
Rotational constants A, B, C (GHz): 3.73759, 1.0839, 0.96496
Dipole moment mu (Debye): 4.2589
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1214.1527
Zero-point vibrational energy (Hartree): 0.122145
Internal energy at 0 K (Hartree): -437.852547
Internal energy at 298.15 K (Hartree): -437.843859
Enthalpy at 298.15 K (Hartree): -437.842915
Free energy at 298.15 K (Hartree): -437.886151
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1604.5311003651
Atomization energy at 298.15 K (kcal/mol): -1613.2999111311
Atomization enthalpy at 298.15 K (kcal/mol): -1622.189831134
Atomization free energy at 298.15 K (kcal/mol): -1495.855326691