Molecule SMILES: N#CC1CC2=CCOC12
Rotational constants A, B, C (GHz): 2.64503, 1.62588, 1.3546
Dipole moment mu (Debye): 4.1629
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 985.8974
Zero-point vibrational energy (Hartree): 0.125526
Internal energy at 0 K (Hartree): -400.729071
Internal energy at 298.15 K (Hartree): -400.721671
Enthalpy at 298.15 K (Hartree): -400.720727
Free energy at 298.15 K (Hartree): -400.761243
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1663.724651844
Atomization energy at 298.15 K (kcal/mol): -1673.3023217111
Atomization enthalpy at 298.15 K (kcal/mol): -1682.192241714
Atomization free energy at 298.15 K (kcal/mol): -1554.406308954