Molecule SMILES: CC1(CN2CC2)CC1O
Rotational constants A, B, C (GHz): 3.87809, 0.87728, 0.83688
Dipole moment mu (Debye): 2.1169
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1473.5906
Zero-point vibrational energy (Hartree): 0.192494
Internal energy at 0 K (Hartree): -404.295903
Internal energy at 298.15 K (Hartree): -404.286048
Enthalpy at 298.15 K (Hartree): -404.285104
Free energy at 298.15 K (Hartree): -404.330716
Heat capacity at 298.15 K (cal/mol K): 36.999
Atomization energy at 0 K (kcal/mol): -2018.38897359
Atomization energy at 298.15 K (kcal/mol): -2031.7574253261
Atomization enthalpy at 298.15 K (kcal/mol): -2044.205321359
Atomization free energy at 298.15 K (kcal/mol): -1870.614996653