Molecule SMILES: N#CC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.61621, 1.52712, 1.37034
Dipole moment mu (Debye): 3.659
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 922.3025
Zero-point vibrational energy (Hartree): 0.102216
Internal energy at 0 K (Hartree): -436.675764
Internal energy at 298.15 K (Hartree): -436.669178
Enthalpy at 298.15 K (Hartree): -436.668234
Free energy at 298.15 K (Hartree): -436.706662
Heat capacity at 298.15 K (cal/mol K): 26.027
Atomization energy at 0 K (kcal/mol): -1493.9407967321
Atomization energy at 298.15 K (kcal/mol): -1502.251525928
Atomization enthalpy at 298.15 K (kcal/mol): -1509.955453921
Atomization free energy at 298.15 K (kcal/mol): -1396.937945476