Molecule SMILES: NC1C(=N)OC11CC1O
Rotational constants A, B, C (GHz): 2.91366, 1.24559, 1.06731
Dipole moment mu (Debye): 4.5575
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1161.4427
Zero-point vibrational energy (Hartree): 0.135104
Internal energy at 0 K (Hartree): -455.104265
Internal energy at 298.15 K (Hartree): -455.095522
Enthalpy at 298.15 K (Hartree): -455.094578
Free energy at 298.15 K (Hartree): -455.137627
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1613.539619569
Atomization energy at 298.15 K (kcal/mol): -1623.161842575
Atomization enthalpy at 298.15 K (kcal/mol): -1632.644758583
Atomization free energy at 298.15 K (kcal/mol): -1497.718400912