Molecule SMILES: N=C1OC2CCC12C#C
Rotational constants A, B, C (GHz): 2.24196, 1.77126, 1.25043
Dipole moment mu (Debye): 2.6732
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1032.7062
Zero-point vibrational energy (Hartree): 0.12384
Internal energy at 0 K (Hartree): -400.697299
Internal energy at 298.15 K (Hartree): -400.68943
Enthalpy at 298.15 K (Hartree): -400.688486
Free energy at 298.15 K (Hartree): -400.729709
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1643.787435896
Atomization energy at 298.15 K (kcal/mol): -1653.070804042
Atomization enthalpy at 298.15 K (kcal/mol): -1661.960724045
Atomization free energy at 298.15 K (kcal/mol): -1534.618440148