Molecule SMILES: N#CC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.22865, 1.76765, 1.15916
Dipole moment mu (Debye): 3.2097
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1052.429
Zero-point vibrational energy (Hartree): 0.124628
Internal energy at 0 K (Hartree): -400.750284
Internal energy at 298.15 K (Hartree): -400.742556
Enthalpy at 298.15 K (Hartree): -400.741612
Free energy at 298.15 K (Hartree): -400.783206
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1677.0360002611
Atomization energy at 298.15 K (kcal/mol): -1686.407847176
Atomization enthalpy at 298.15 K (kcal/mol): -1695.297767179
Atomization free energy at 298.15 K (kcal/mol): -1568.188289121