Molecule SMILES: CC1CC1(O)C(O)C#N
Rotational constants A, B, C (GHz): 2.3425, 1.28884, 1.04369
Dipole moment mu (Debye): 4.5014
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1214.1393
Zero-point vibrational energy (Hartree): 0.145141
Internal energy at 0 K (Hartree): -439.075976
Internal energy at 298.15 K (Hartree): -439.066086
Enthalpy at 298.15 K (Hartree): -439.065142
Free energy at 298.15 K (Hartree): -439.110813
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1744.3921888121
Atomization energy at 298.15 K (kcal/mol): -1754.183839248
Atomization enthalpy at 298.15 K (kcal/mol): -1764.259751261
Atomization free energy at 298.15 K (kcal/mol): -1623.119171963