Molecule SMILES: CN1CC1C1C2CC1O2
Rotational constants A, B, C (GHz): 3.68959, 1.13257, 1.03363
Dipole moment mu (Debye): 1.3268
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1219.7239
Zero-point vibrational energy (Hartree): 0.170726
Internal energy at 0 K (Hartree): -403.031792
Internal energy at 298.15 K (Hartree): -403.02368
Enthalpy at 298.15 K (Hartree): -403.022736
Free energy at 298.15 K (Hartree): -403.064859
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1852.999564005
Atomization energy at 298.15 K (kcal/mol): -1865.6846584401
Atomization enthalpy at 298.15 K (kcal/mol): -1876.946562463
Atomization free energy at 298.15 K (kcal/mol): -1717.5009181261