Molecule SMILES: O=CN1CC1CCC#C
Rotational constants A, B, C (GHz): 3.27145, 0.79582, 0.69837
Dipole moment mu (Debye): 3.3118
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1595.3083
Zero-point vibrational energy (Hartree): 0.145501
Internal energy at 0 K (Hartree): -401.907171
Internal energy at 298.15 K (Hartree): -401.897714
Enthalpy at 298.15 K (Hartree): -401.89677
Free energy at 298.15 K (Hartree): -401.942415
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1775.14138483
Atomization energy at 298.15 K (kcal/mol): -1785.2053741721
Atomization enthalpy at 298.15 K (kcal/mol): -1795.281286185
Atomization free energy at 298.15 K (kcal/mol): -1654.379787816