Molecule SMILES: CN1C2C1C1C2OC1=N
Rotational constants A, B, C (GHz): 3.27314, 1.44102, 1.2856
Dipole moment mu (Debye): 3.7407
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1035.9566
Zero-point vibrational energy (Hartree): 0.136225
Internal energy at 0 K (Hartree): -417.933126
Internal energy at 298.15 K (Hartree): -417.925804
Enthalpy at 298.15 K (Hartree): -417.92486
Free energy at 298.15 K (Hartree): -417.964735
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1642.8242095811
Atomization energy at 298.15 K (kcal/mol): -1653.3387503851
Atomization enthalpy at 298.15 K (kcal/mol): -1662.821666393
Atomization free energy at 298.15 K (kcal/mol): -1526.1589913191