Molecule SMILES: CC1(CN2CC2)CO1
Rotational constants A, B, C (GHz): 4.19562, 1.2751, 1.18446
Dipole moment mu (Debye): 1.8452
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1091.0039
Zero-point vibrational energy (Hartree): 0.164113
Internal energy at 0 K (Hartree): -365.009675
Internal energy at 298.15 K (Hartree): -365.001258
Enthalpy at 298.15 K (Hartree): -365.000313
Free energy at 298.15 K (Hartree): -365.042908
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1742.9689984
Atomization energy at 298.15 K (kcal/mol): -1754.5735223371
Atomization enthalpy at 298.15 K (kcal/mol): -1765.242430355
Atomization free energy at 298.15 K (kcal/mol): -1616.70163742