Molecule SMILES: CC1(CCCN=CO1)C
Rotational constants A, B, C (GHz): 2.52769, 1.46133, 1.19457
Dipole moment mu (Debye): 2.404
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1159.5404
Zero-point vibrational energy (Hartree): 0.194463
Internal energy at 0 K (Hartree): -404.368237
Internal energy at 298.15 K (Hartree): -404.359088
Enthalpy at 298.15 K (Hartree): -404.358144
Free energy at 298.15 K (Hartree): -404.401712
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -2063.7792095961
Atomization energy at 298.15 K (kcal/mol): -2077.5906826861
Atomization enthalpy at 298.15 K (kcal/mol): -2090.038578719
Atomization free energy at 298.15 K (kcal/mol): -1915.1656256171