Molecule SMILES: COC1C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.07172, 1.79414, 1.1574
Dipole moment mu (Debye): 1.675
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1101.6345
Zero-point vibrational energy (Hartree): 0.14618
Internal energy at 0 K (Hartree): -401.849164
Internal energy at 298.15 K (Hartree): -401.840428
Enthalpy at 298.15 K (Hartree): -401.839484
Free energy at 298.15 K (Hartree): -401.88256
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1738.741470267
Atomization energy at 298.15 K (kcal/mol): -1749.257893598
Atomization enthalpy at 298.15 K (kcal/mol): -1759.333805611
Atomization free energy at 298.15 K (kcal/mol): -1616.8202366211