Molecule SMILES: COC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.0217, 1.79244, 1.1381
Dipole moment mu (Debye): 2.3411
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1116.5367
Zero-point vibrational energy (Hartree): 0.146156
Internal energy at 0 K (Hartree): -401.846461
Internal energy at 298.15 K (Hartree): -401.837676
Enthalpy at 298.15 K (Hartree): -401.836732
Free energy at 298.15 K (Hartree): -401.879938
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1737.04531344
Atomization energy at 298.15 K (kcal/mol): -1747.53098883
Atomization enthalpy at 298.15 K (kcal/mol): -1757.606900843
Atomization free energy at 298.15 K (kcal/mol): -1615.174908023