Molecule SMILES: COC1=NCC(N1)C#C
Rotational constants A, B, C (GHz): 3.59075, 1.04061, 0.95766
Dipole moment mu (Debye): 1.1469
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1279.1709
Zero-point vibrational energy (Hartree): 0.136229
Internal energy at 0 K (Hartree): -417.984104
Internal energy at 298.15 K (Hartree): -417.975282
Enthalpy at 298.15 K (Hartree): -417.974338
Free energy at 298.15 K (Hartree): -418.018009
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1674.813363383
Atomization energy at 298.15 K (kcal/mol): -1684.3866406871
Atomization enthalpy at 298.15 K (kcal/mol): -1693.869556695
Atomization free energy at 298.15 K (kcal/mol): -1559.5889057851