Molecule SMILES: CC1C(CO)C1(C)C#N
Rotational constants A, B, C (GHz): 1.87793, 1.29627, 0.99425
Dipole moment mu (Debye): 4.1159
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1304.1018
Zero-point vibrational energy (Hartree): 0.16909
Internal energy at 0 K (Hartree): -403.151028
Internal energy at 298.15 K (Hartree): -403.140625
Enthalpy at 298.15 K (Hartree): -403.139681
Free energy at 298.15 K (Hartree): -403.186423
Heat capacity at 298.15 K (cal/mol K): 37.283
Atomization energy at 0 K (kcal/mol): -1927.8212271291
Atomization energy at 298.15 K (kcal/mol): -1939.068698445
Atomization enthalpy at 298.15 K (kcal/mol): -1950.330602468
Atomization free energy at 298.15 K (kcal/mol): -1793.783422202