Molecule SMILES: N#CC1C2CC1OCO2
Rotational constants A, B, C (GHz): 3.94352, 1.28029, 1.18922
Dipole moment mu (Debye): 3.4182
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1038.5879
Zero-point vibrational energy (Hartree): 0.126533
Internal energy at 0 K (Hartree): -437.870331
Internal energy at 298.15 K (Hartree): -437.863345
Enthalpy at 298.15 K (Hartree): -437.862401
Free energy at 298.15 K (Hartree): -437.901726
Heat capacity at 298.15 K (cal/mol K): 27.323
Atomization energy at 0 K (kcal/mol): -1615.6907204211
Atomization energy at 298.15 K (kcal/mol): -1625.527551505
Atomization enthalpy at 298.15 K (kcal/mol): -1634.417471508
Atomization free energy at 298.15 K (kcal/mol): -1505.628779366