Molecule SMILES: NC1=CC(=N)OCC1O
Rotational constants A, B, C (GHz): 3.00884, 1.35707, 0.96377
Dipole moment mu (Debye): 4.9395
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1172.1622
Zero-point vibrational energy (Hartree): 0.137654
Internal energy at 0 K (Hartree): -455.165561
Internal energy at 298.15 K (Hartree): -455.157255
Enthalpy at 298.15 K (Hartree): -455.156311
Free energy at 298.15 K (Hartree): -455.198207
Heat capacity at 298.15 K (cal/mol K): 32.207
Atomization energy at 0 K (kcal/mol): -1652.003411233
Atomization energy at 298.15 K (kcal/mol): -1661.899855672
Atomization enthalpy at 298.15 K (kcal/mol): -1671.38277168
Atomization free energy at 298.15 K (kcal/mol): -1535.732896132