Molecule SMILES: N#CC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.30923, 1.53944, 1.4395
Dipole moment mu (Debye): 4.5558
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 940.8449
Zero-point vibrational energy (Hartree): 0.126856
Internal energy at 0 K (Hartree): -400.754443
Internal energy at 298.15 K (Hartree): -400.747735
Enthalpy at 298.15 K (Hartree): -400.74679
Free energy at 298.15 K (Hartree): -400.785547
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1679.645810192
Atomization energy at 298.15 K (kcal/mol): -1689.657716287
Atomization enthalpy at 298.15 K (kcal/mol): -1698.547008781
Atomization free energy at 298.15 K (kcal/mol): -1569.65728769