Molecule SMILES: CCCC12CN1CC2O
Rotational constants A, B, C (GHz): 2.88766, 1.02114, 0.87478
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1441.857
Zero-point vibrational energy (Hartree): 0.19345
Internal energy at 0 K (Hartree): -404.30702
Internal energy at 298.15 K (Hartree): -404.29734
Enthalpy at 298.15 K (Hartree): -404.296396
Free energy at 298.15 K (Hartree): -404.341911
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -2025.3649911431
Atomization energy at 298.15 K (kcal/mol): -2038.8432569541
Atomization enthalpy at 298.15 K (kcal/mol): -2051.291152987
Atomization free energy at 298.15 K (kcal/mol): -1877.639959908