Molecule SMILES: CC1(C)C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.28858, 1.53475, 1.3608
Dipole moment mu (Debye): 4.5396
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1059.2997
Zero-point vibrational energy (Hartree): 0.145988
Internal energy at 0 K (Hartree): -401.894642
Internal energy at 298.15 K (Hartree): -401.886026
Enthalpy at 298.15 K (Hartree): -401.885082
Free energy at 298.15 K (Hartree): -401.927558
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1767.279324569
Atomization energy at 298.15 K (kcal/mol): -1777.8710489801
Atomization enthalpy at 298.15 K (kcal/mol): -1787.946960993
Atomization free energy at 298.15 K (kcal/mol): -1645.056886603