Molecule SMILES: C1CC(C1)(C#N)O
Rotational constants A, B, C (GHz): 3.89576, 2.44504, 1.97745
Dipole moment mu (Debye): 3.1446
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 692.3886
Zero-point vibrational energy (Hartree): 0.113337
Internal energy at 0 K (Hartree): -324.57665
Internal energy at 298.15 K (Hartree): -324.569773
Enthalpy at 298.15 K (Hartree): -324.568829
Free energy at 298.15 K (Hartree): -324.607306
Heat capacity at 298.15 K (cal/mol K): 25.296
Atomization energy at 0 K (kcal/mol): -1375.775204451
Atomization energy at 298.15 K (kcal/mol): -1383.902701019
Atomization enthalpy at 298.15 K (kcal/mol): -1391.60788403
Atomization free energy at 298.15 K (kcal/mol): -1283.759794727