Molecule SMILES: CC(N=C1CCO1)C#C
Rotational constants A, B, C (GHz): 2.81396, 1.16582, 1.02007
Dipole moment mu (Debye): 2.5193
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1254.3312
Zero-point vibrational energy (Hartree): 0.145791
Internal energy at 0 K (Hartree): -401.904912
Internal energy at 298.15 K (Hartree): -401.895606
Enthalpy at 298.15 K (Hartree): -401.894662
Free energy at 298.15 K (Hartree): -401.939516
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1773.7238419991
Atomization energy at 298.15 K (kcal/mol): -1783.8825852
Atomization enthalpy at 298.15 K (kcal/mol): -1793.958497213
Atomization free energy at 298.15 K (kcal/mol): -1652.5606392251