Molecule SMILES: c1cnc(=O)cnc1O
Rotational constants A, B, C (GHz): 3.21991, 1.46108, 1.1085
Dipole moment mu (Debye): 3.8929
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1024.4294
Zero-point vibrational energy (Hartree): 0.090393
Internal energy at 0 K (Hartree): -452.780528
Internal energy at 298.15 K (Hartree): -452.773481
Enthalpy at 298.15 K (Hartree): -452.772537
Free energy at 298.15 K (Hartree): -452.812236
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1411.0769782641
Atomization energy at 298.15 K (kcal/mol): -1418.2092455581
Atomization enthalpy at 298.15 K (kcal/mol): -1425.3201775461
Atomization free energy at 298.15 K (kcal/mol): -1320.959783265