Molecule SMILES: N#CC12CC1OCO2
Rotational constants A, B, C (GHz): 4.59984, 1.74535, 1.52506
Dipole moment mu (Debye): 3.9487
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 810.4483
Zero-point vibrational energy (Hartree): 0.09607
Internal energy at 0 K (Hartree): -398.577391
Internal energy at 298.15 K (Hartree): -398.570902
Enthalpy at 298.15 K (Hartree): -398.569958
Free energy at 298.15 K (Hartree): -398.60807
Heat capacity at 298.15 K (cal/mol K): 24.138
Atomization energy at 0 K (kcal/mol): -1336.058904823
Atomization energy at 298.15 K (kcal/mol): -1343.541322139
Atomization enthalpy at 298.15 K (kcal/mol): -1350.652881636
Atomization free energy at 298.15 K (kcal/mol): -1248.045747501