Molecule SMILES: N#CC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.2695, 1.45197, 1.29981
Dipole moment mu (Debye): 5.1166
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1020.7322
Zero-point vibrational energy (Hartree): 0.150549
Internal energy at 0 K (Hartree): -401.976352
Internal energy at 298.15 K (Hartree): -401.969148
Enthalpy at 298.15 K (Hartree): -401.968204
Free energy at 298.15 K (Hartree): -402.007841
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1818.5530849591
Atomization energy at 298.15 K (kcal/mol): -1830.0308520781
Atomization enthalpy at 298.15 K (kcal/mol): -1840.106764091
Atomization free energy at 298.15 K (kcal/mol): -1695.43519165