Molecule SMILES: CCC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 3.0656, 0.97201, 0.87593
Dipole moment mu (Debye): 1.7618
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1448.3508
Zero-point vibrational energy (Hartree): 0.192766
Internal energy at 0 K (Hartree): -404.296918
Internal energy at 298.15 K (Hartree): -404.287236
Enthalpy at 298.15 K (Hartree): -404.286292
Free energy at 298.15 K (Hartree): -404.332124
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -2019.025895225
Atomization energy at 298.15 K (kcal/mol): -2032.5029060181
Atomization enthalpy at 298.15 K (kcal/mol): -2044.950802051
Atomization free energy at 298.15 K (kcal/mol): -1871.4985293251