Molecule SMILES: CC1CC2(CC2C#N)O1
Rotational constants A, B, C (GHz): 3.04175, 1.1319, 0.96383
Dipole moment mu (Debye): 3.6093
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1262.7731
Zero-point vibrational energy (Hartree): 0.146712
Internal energy at 0 K (Hartree): -401.939352
Internal energy at 298.15 K (Hartree): -401.9307
Enthalpy at 298.15 K (Hartree): -401.929756
Free energy at 298.15 K (Hartree): -401.973132
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1795.3352519591
Atomization energy at 298.15 K (kcal/mol): -1805.9043860461
Atomization enthalpy at 298.15 K (kcal/mol): -1815.980298059
Atomization free energy at 298.15 K (kcal/mol): -1673.6549817691