Molecule SMILES: OCCCC1CC2CN12
Rotational constants A, B, C (GHz): 4.43591, 0.70261, 0.66021
Dipole moment mu (Debye): 2.719
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1744.7445
Zero-point vibrational energy (Hartree): 0.194208
Internal energy at 0 K (Hartree): -404.294282
Internal energy at 298.15 K (Hartree): -404.284798
Enthalpy at 298.15 K (Hartree): -404.283854
Free energy at 298.15 K (Hartree): -404.329539
Heat capacity at 298.15 K (cal/mol K): 35.004
Atomization energy at 0 K (kcal/mol): -2017.3717815011
Atomization energy at 298.15 K (kcal/mol): -2030.9730390761
Atomization enthalpy at 298.15 K (kcal/mol): -2043.420935109
Atomization free energy at 298.15 K (kcal/mol): -1869.87641856