Molecule SMILES: CN1C(=N)OC=C1CO
Rotational constants A, B, C (GHz): 3.24809, 1.22651, 0.90571
Dipole moment mu (Debye): 2.4359
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1239.0624
Zero-point vibrational energy (Hartree): 0.135661
Internal energy at 0 K (Hartree): -455.157644
Internal energy at 298.15 K (Hartree): -455.148519
Enthalpy at 298.15 K (Hartree): -455.147575
Free energy at 298.15 K (Hartree): -455.19202
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1647.03542248
Atomization energy at 298.15 K (kcal/mol): -1656.417937048
Atomization enthalpy at 298.15 K (kcal/mol): -1665.900853056
Atomization free energy at 298.15 K (kcal/mol): -1531.850497949