Molecule SMILES: N#CC12CC1COCO2
Rotational constants A, B, C (GHz): 3.18031, 1.37797, 1.19436
Dipole moment mu (Debye): 4.8258
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1048.0541
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -437.869841
Internal energy at 298.15 K (Hartree): -437.862357
Enthalpy at 298.15 K (Hartree): -437.861413
Free energy at 298.15 K (Hartree): -437.901962
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1615.3832410111
Atomization energy at 298.15 K (kcal/mol): -1624.907572613
Atomization enthalpy at 298.15 K (kcal/mol): -1633.797492616
Atomization free energy at 298.15 K (kcal/mol): -1505.7768714901