Molecule SMILES: OC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.99484, 1.83225, 1.42851
Dipole moment mu (Debye): 3.4715
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 830.6101
Zero-point vibrational energy (Hartree): 0.109592
Internal energy at 0 K (Hartree): -378.713593
Internal energy at 298.15 K (Hartree): -378.707141
Enthalpy at 298.15 K (Hartree): -378.706196
Free energy at 298.15 K (Hartree): -378.744402
Heat capacity at 298.15 K (cal/mol K): 24.153
Atomization energy at 0 K (kcal/mol): -1409.255947146
Atomization energy at 298.15 K (kcal/mol): -1417.650135039
Atomization enthalpy at 298.15 K (kcal/mol): -1425.354063032
Atomization free energy at 298.15 K (kcal/mol): -1314.586801861