Molecule SMILES: CC1(CCCO1)C1CN1
Rotational constants A, B, C (GHz): 2.65951, 1.37904, 1.21543
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1156.675
Zero-point vibrational energy (Hartree): 0.195438
Internal energy at 0 K (Hartree): -404.334953
Internal energy at 298.15 K (Hartree): -404.326089
Enthalpy at 298.15 K (Hartree): -404.325145
Free energy at 298.15 K (Hartree): -404.368509
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -2042.8932000401
Atomization energy at 298.15 K (kcal/mol): -2056.8835131951
Atomization enthalpy at 298.15 K (kcal/mol): -2069.331409228
Atomization free energy at 298.15 K (kcal/mol): -1894.3304442901