Molecule SMILES: O=C1COCC2NC12
Rotational constants A, B, C (GHz): 3.1676, 2.3401, 1.548
Dipole moment mu (Debye): 3.5046
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 804.7185
Zero-point vibrational energy (Hartree): 0.120681
Internal energy at 0 K (Hartree): -399.78299
Internal energy at 298.15 K (Hartree): -399.776414
Enthalpy at 298.15 K (Hartree): -399.775469
Free energy at 298.15 K (Hartree): -399.813848
Heat capacity at 298.15 K (cal/mol K): 25.031
Atomization energy at 0 K (kcal/mol): -1464.7315078
Atomization energy at 298.15 K (kcal/mol): -1473.936437321
Atomization enthalpy at 298.15 K (kcal/mol): -1482.233361319
Atomization free energy at 298.15 K (kcal/mol): -1363.459712817