Molecule SMILES: O=C1OC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.77293, 1.71304, 1.26554
Dipole moment mu (Debye): 5.7081
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 956.2345
Zero-point vibrational energy (Hartree): 0.102646
Internal energy at 0 K (Hartree): -436.710559
Internal energy at 298.15 K (Hartree): -436.703773
Enthalpy at 298.15 K (Hartree): -436.702829
Free energy at 298.15 K (Hartree): -436.741861
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1515.7749723871
Atomization energy at 298.15 K (kcal/mol): -1523.9601997831
Atomization enthalpy at 298.15 K (kcal/mol): -1531.664127776
Atomization free energy at 298.15 K (kcal/mol): -1419.025634767