Molecule SMILES: N#CC1(CC2CO2)CC1
Rotational constants A, B, C (GHz): 2.70468, 1.18984, 0.92647
Dipole moment mu (Debye): 5.6457
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1281.6355
Zero-point vibrational energy (Hartree): 0.146956
Internal energy at 0 K (Hartree): -401.92506
Internal energy at 298.15 K (Hartree): -401.916257
Enthalpy at 298.15 K (Hartree): -401.915313
Free energy at 298.15 K (Hartree): -401.959466
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1786.366893331
Atomization energy at 298.15 K (kcal/mol): -1796.841273559
Atomization enthalpy at 298.15 K (kcal/mol): -1806.917185572
Atomization free energy at 298.15 K (kcal/mol): -1665.0794437751