Molecule SMILES: N#CC1(CC2CN2)CO1
Rotational constants A, B, C (GHz): 2.70889, 1.18603, 0.97944
Dipole moment mu (Debye): 4.957
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1236.0645
Zero-point vibrational energy (Hartree): 0.135512
Internal energy at 0 K (Hartree): -417.961381
Internal energy at 298.15 K (Hartree): -417.952745
Enthalpy at 298.15 K (Hartree): -417.9518
Free energy at 298.15 K (Hartree): -417.995573
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1660.5544763761
Atomization energy at 298.15 K (kcal/mol): -1670.244470354
Atomization enthalpy at 298.15 K (kcal/mol): -1679.726758853
Atomization free energy at 298.15 K (kcal/mol): -1545.510113861