Molecule SMILES: CCC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.5959, 1.13178, 0.96062
Dipole moment mu (Debye): 0.5352
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1308.6309
Zero-point vibrational energy (Hartree): 0.195681
Internal energy at 0 K (Hartree): -404.326395
Internal energy at 298.15 K (Hartree): -404.317755
Enthalpy at 298.15 K (Hartree): -404.316811
Free energy at 298.15 K (Hartree): -404.359764
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -2037.522978018
Atomization energy at 298.15 K (kcal/mol): -2051.653853189
Atomization enthalpy at 298.15 K (kcal/mol): -2064.101749222
Atomization free energy at 298.15 K (kcal/mol): -1888.842878085