Molecule SMILES: O=C1CC2CCC=CN12
Rotational constants A, B, C (GHz): 3.28397, 1.46526, 1.08788
Dipole moment mu (Debye): 3.7201
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1099.6398
Zero-point vibrational energy (Hartree): 0.150459
Internal energy at 0 K (Hartree): -401.992619
Internal energy at 298.15 K (Hartree): -401.985319
Enthalpy at 298.15 K (Hartree): -401.984375
Free energy at 298.15 K (Hartree): -402.024382
Heat capacity at 298.15 K (cal/mol K): 28.852
Atomization energy at 0 K (kcal/mol): -1828.7607738621
Atomization energy at 298.15 K (kcal/mol): -1840.178300117
Atomization enthalpy at 298.15 K (kcal/mol): -1850.25421213
Atomization free energy at 298.15 K (kcal/mol): -1705.814818019