Molecule SMILES: CC1C(C)(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.07869, 1.43865, 1.20358
Dipole moment mu (Debye): 2.9738
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1153.9752
Zero-point vibrational energy (Hartree): 0.157573
Internal energy at 0 K (Hartree): -419.210754
Internal energy at 298.15 K (Hartree): -419.200722
Enthalpy at 298.15 K (Hartree): -419.199777
Free energy at 298.15 K (Hartree): -419.244963
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -1816.6956583191
Atomization energy at 298.15 K (kcal/mol): -1827.286755221
Atomization enthalpy at 298.15 K (kcal/mol): -1837.95503573
Atomization free energy at 298.15 K (kcal/mol): -1688.291001685