Molecule SMILES: CC1C2CC2OC1C#N
Rotational constants A, B, C (GHz): 2.30274, 1.71038, 1.34603
Dipole moment mu (Debye): 4.1804
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1023.0877
Zero-point vibrational energy (Hartree): 0.148374
Internal energy at 0 K (Hartree): -401.94827
Internal energy at 298.15 K (Hartree): -401.940206
Enthalpy at 298.15 K (Hartree): -401.939262
Free energy at 298.15 K (Hartree): -401.980772
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1800.931377221
Atomization energy at 298.15 K (kcal/mol): -1811.8694866001
Atomization enthalpy at 298.15 K (kcal/mol): -1821.945398613
Atomization free energy at 298.15 K (kcal/mol): -1678.4491505291