Molecule SMILES: CC1C2C3CC2C13C#N
Rotational constants A, B, C (GHz): 2.18636, 1.90809, 1.21556
Dipole moment mu (Debye): 4.2362
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1055.6425
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -364.75967
Internal energy at 298.15 K (Hartree): -364.752007
Enthalpy at 298.15 K (Hartree): -364.751062
Free energy at 298.15 K (Hartree): -364.791684
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1819.2590325841
Atomization energy at 298.15 K (kcal/mol): -1830.4494005811
Atomization enthalpy at 298.15 K (kcal/mol): -1840.524685085
Atomization free energy at 298.15 K (kcal/mol): -1696.726605172