Molecule SMILES: CC12NC1C1C2OC1=N
Rotational constants A, B, C (GHz): 3.99888, 1.35919, 1.24848
Dipole moment mu (Debye): 4.3189
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1040.1082
Zero-point vibrational energy (Hartree): 0.136482
Internal energy at 0 K (Hartree): -417.946193
Internal energy at 298.15 K (Hartree): -417.938747
Enthalpy at 298.15 K (Hartree): -417.937803
Free energy at 298.15 K (Hartree): -417.97786
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1651.023869684
Atomization energy at 298.15 K (kcal/mol): -1661.460599372
Atomization enthalpy at 298.15 K (kcal/mol): -1670.94351538
Atomization free energy at 298.15 K (kcal/mol): -1534.3950469441