Molecule SMILES: CN=C1OCC1C#CC
Rotational constants A, B, C (GHz): 2.89657, 0.8839, 0.72383
Dipole moment mu (Debye): 2.019
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1609.9519
Zero-point vibrational energy (Hartree): 0.145568
Internal energy at 0 K (Hartree): -401.917261
Internal energy at 298.15 K (Hartree): -401.907112
Enthalpy at 298.15 K (Hartree): -401.906168
Free energy at 298.15 K (Hartree): -401.955016
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1781.47295064
Atomization energy at 298.15 K (kcal/mol): -1791.102703754
Atomization enthalpy at 298.15 K (kcal/mol): -1801.178615767
Atomization free energy at 298.15 K (kcal/mol): -1662.287028725