Molecule SMILES: N#CC1COCC=CC1
Rotational constants A, B, C (GHz): 2.30084, 1.51465, 1.2661
Dipole moment mu (Debye): 4.8125
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1081.421
Zero-point vibrational energy (Hartree): 0.149206
Internal energy at 0 K (Hartree): -401.958993
Internal energy at 298.15 K (Hartree): -401.950759
Enthalpy at 298.15 K (Hartree): -401.949814
Free energy at 298.15 K (Hartree): -401.99255
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1807.660156228
Atomization energy at 298.15 K (kcal/mol): -1818.491589077
Atomization enthalpy at 298.15 K (kcal/mol): -1828.566873581
Atomization free energy at 298.15 K (kcal/mol): -1685.839951531