Molecule SMILES: N=COC1OCC2NC12
Rotational constants A, B, C (GHz): 4.25012, 1.05474, 0.93264
Dipole moment mu (Debye): 4.8804
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1254.1832
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -455.110697
Internal energy at 298.15 K (Hartree): -455.10265
Enthalpy at 298.15 K (Hartree): -455.101706
Free energy at 298.15 K (Hartree): -455.14445
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1617.5757574571
Atomization energy at 298.15 K (kcal/mol): -1627.634726727
Atomization enthalpy at 298.15 K (kcal/mol): -1637.117642735
Atomization free energy at 298.15 K (kcal/mol): -1501.999894819