Molecule SMILES: N#CC1=CCCC2OC12
Rotational constants A, B, C (GHz): 3.14311, 1.3588, 1.01042
Dipole moment mu (Debye): 5.4072
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1135.1636
Zero-point vibrational energy (Hartree): 0.125982
Internal energy at 0 K (Hartree): -400.75849
Internal energy at 298.15 K (Hartree): -400.750964
Enthalpy at 298.15 K (Hartree): -400.75002
Free energy at 298.15 K (Hartree): -400.790866
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1682.185339115
Atomization energy at 298.15 K (kcal/mol): -1691.6839428481
Atomization enthalpy at 298.15 K (kcal/mol): -1700.573862851
Atomization free energy at 298.15 K (kcal/mol): -1572.995008061