Molecule SMILES: COC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.05766, 1.79933, 1.15006
Dipole moment mu (Debye): 5.4227
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1088.1041
Zero-point vibrational energy (Hartree): 0.135932
Internal energy at 0 K (Hartree): -417.955204
Internal energy at 298.15 K (Hartree): -417.946774
Enthalpy at 298.15 K (Hartree): -417.94583
Free energy at 298.15 K (Hartree): -417.98855
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1656.678353283
Atomization energy at 298.15 K (kcal/mol): -1666.4976141151
Atomization enthalpy at 298.15 K (kcal/mol): -1675.980530123
Atomization free energy at 298.15 K (kcal/mol): -1541.103118154