Molecule SMILES: COCC1NC1C#CC
Rotational constants A, B, C (GHz): 2.5665, 0.77459, 0.62769
Dipole moment mu (Debye): 1.5199
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1823.9403
Zero-point vibrational energy (Hartree): 0.168529
Internal energy at 0 K (Hartree): -403.08264
Internal energy at 298.15 K (Hartree): -403.071929
Enthalpy at 298.15 K (Hartree): -403.070985
Free energy at 298.15 K (Hartree): -403.12097
Heat capacity at 298.15 K (cal/mol K): 36.297
Atomization energy at 0 K (kcal/mol): -1884.9071416371
Atomization energy at 298.15 K (kcal/mol): -1895.961340181
Atomization enthalpy at 298.15 K (kcal/mol): -1907.223244204
Atomization free energy at 298.15 K (kcal/mol): -1752.711075625