Molecule SMILES: O=C1OC2CNC1C2
Rotational constants A, B, C (GHz): 3.73167, 2.20136, 2.00806
Dipole moment mu (Debye): 5.1851
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 726.3209
Zero-point vibrational energy (Hartree): 0.122586
Internal energy at 0 K (Hartree): -399.830327
Internal energy at 298.15 K (Hartree): -399.824518
Enthalpy at 298.15 K (Hartree): -399.823574
Free energy at 298.15 K (Hartree): -399.860116
Heat capacity at 298.15 K (cal/mol K): 23.359
Atomization energy at 0 K (kcal/mol): -1494.4359013331
Atomization energy at 298.15 K (kcal/mol): -1504.122130257
Atomization enthalpy at 298.15 K (kcal/mol): -1512.419681764
Atomization free energy at 298.15 K (kcal/mol): -1392.493299229