Molecule SMILES: CC1CC2(CC2)OC=N1
Rotational constants A, B, C (GHz): 3.06896, 1.35265, 1.0725
Dipole moment mu (Debye): 2.0309
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1182.7577
Zero-point vibrational energy (Hartree): 0.171793
Internal energy at 0 K (Hartree): -403.15722
Internal energy at 298.15 K (Hartree): -403.148993
Enthalpy at 298.15 K (Hartree): -403.148049
Free energy at 298.15 K (Hartree): -403.189864
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1931.7067628571
Atomization energy at 298.15 K (kcal/mol): -1944.3196937571
Atomization enthalpy at 298.15 K (kcal/mol): -1955.58159778
Atomization free energy at 298.15 K (kcal/mol): -1795.9426806711