Molecule SMILES: COC=NC(C#C)C#C
Rotational constants A, B, C (GHz): 2.65972, 0.85321, 0.67397
Dipole moment mu (Debye): 3.4853
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1638.3863
Zero-point vibrational energy (Hartree): 0.11943
Internal energy at 0 K (Hartree): -400.653088
Internal energy at 298.15 K (Hartree): -400.642815
Enthalpy at 298.15 K (Hartree): -400.641871
Free energy at 298.15 K (Hartree): -400.68963
Heat capacity at 298.15 K (cal/mol K): 35.385
Atomization energy at 0 K (kcal/mol): -1616.044635497
Atomization energy at 298.15 K (kcal/mol): -1623.819472007
Atomization enthalpy at 298.15 K (kcal/mol): -1632.70939201
Atomization free energy at 298.15 K (kcal/mol): -1509.468506937