Molecule SMILES: N#CC1CCC=CCO1
Rotational constants A, B, C (GHz): 3.21672, 1.20804, 0.91719
Dipole moment mu (Debye): 4.7563
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1242.7931
Zero-point vibrational energy (Hartree): 0.148798
Internal energy at 0 K (Hartree): -401.957804
Internal energy at 298.15 K (Hartree): -401.949534
Enthalpy at 298.15 K (Hartree): -401.94859
Free energy at 298.15 K (Hartree): -401.991246
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1806.914048027
Atomization energy at 298.15 K (kcal/mol): -1817.7228905521
Atomization enthalpy at 298.15 K (kcal/mol): -1827.798802565
Atomization free energy at 298.15 K (kcal/mol): -1685.021679795