Molecule SMILES: CC1(CC1O)C(O)C#N
Rotational constants A, B, C (GHz): 2.35389, 1.33468, 0.99168
Dipole moment mu (Debye): 3.231
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1208.1261
Zero-point vibrational energy (Hartree): 0.145116
Internal energy at 0 K (Hartree): -439.072856
Internal energy at 298.15 K (Hartree): -439.062998
Enthalpy at 298.15 K (Hartree): -439.062054
Free energy at 298.15 K (Hartree): -439.107402
Heat capacity at 298.15 K (cal/mol K): 36.044
Atomization energy at 0 K (kcal/mol): -1742.4343607321
Atomization energy at 298.15 K (kcal/mol): -1752.246091456
Atomization enthalpy at 298.15 K (kcal/mol): -1762.322003469
Atomization free energy at 298.15 K (kcal/mol): -1620.978738764