Molecule SMILES: c1cnc(oc1=O)CO
Rotational constants A, B, C (GHz): 3.80135, 1.18978, 0.91128
Dipole moment mu (Debye): 2.2767
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1183.4064
Zero-point vibrational energy (Hartree): 0.101066
Internal energy at 0 K (Hartree): -473.880668
Internal energy at 298.15 K (Hartree): -473.872897
Enthalpy at 298.15 K (Hartree): -473.871952
Free energy at 298.15 K (Hartree): -473.913534
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1485.8440481051
Atomization energy at 298.15 K (kcal/mol): -1493.4105516271
Atomization enthalpy at 298.15 K (kcal/mol): -1501.1138521111
Atomization free energy at 298.15 K (kcal/mol): -1389.8201108891