Molecule SMILES: CC1(C)CN1CC1CO1
Rotational constants A, B, C (GHz): 4.00893, 0.79586, 0.76537
Dipole moment mu (Debye): 2.0937
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1594.4492
Zero-point vibrational energy (Hartree): 0.19181
Internal energy at 0 K (Hartree): -404.298657
Internal energy at 298.15 K (Hartree): -404.288688
Enthalpy at 298.15 K (Hartree): -404.287744
Free energy at 298.15 K (Hartree): -404.334029
Heat capacity at 298.15 K (cal/mol K): 36.737
Atomization energy at 0 K (kcal/mol): -2020.117133376
Atomization energy at 298.15 K (kcal/mol): -2033.414049086
Atomization enthalpy at 298.15 K (kcal/mol): -2045.861945119
Atomization free energy at 298.15 K (kcal/mol): -1872.69393397