Molecule SMILES: O=CN1CCC1CC#C
Rotational constants A, B, C (GHz): 2.21843, 1.31079, 0.86288
Dipole moment mu (Debye): 4.1701
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1314.013
Zero-point vibrational energy (Hartree): 0.146462
Internal energy at 0 K (Hartree): -401.925691
Internal energy at 298.15 K (Hartree): -401.916469
Enthalpy at 298.15 K (Hartree): -401.915525
Free energy at 298.15 K (Hartree): -401.960626
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1786.76285151
Atomization energy at 298.15 K (kcal/mol): -1796.974305467
Atomization enthalpy at 298.15 K (kcal/mol): -1807.05021748
Atomization free energy at 298.15 K (kcal/mol): -1665.807354215