Molecule SMILES: CN1C(=N)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.49506, 1.5946, 1.01047
Dipole moment mu (Debye): 2.0615
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1133.8969
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -455.203692
Internal energy at 298.15 K (Hartree): -455.195052
Enthalpy at 298.15 K (Hartree): -455.194108
Free energy at 298.15 K (Hartree): -455.237238
Heat capacity at 298.15 K (cal/mol K): 31.718
Atomization energy at 0 K (kcal/mol): -1675.930956912
Atomization energy at 298.15 K (kcal/mol): -1685.617813345
Atomization enthalpy at 298.15 K (kcal/mol): -1695.100729353
Atomization free energy at 298.15 K (kcal/mol): -1560.225199911