Molecule SMILES: C1C(=O)COCC(=N1)N
Rotational constants A, B, C (GHz): 2.95982, 1.33894, 1.00655
Dipole moment mu (Debye): 3.8157
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1156.1631
Zero-point vibrational energy (Hartree): 0.136838
Internal energy at 0 K (Hartree): -455.152382
Internal energy at 298.15 K (Hartree): -455.144049
Enthalpy at 298.15 K (Hartree): -455.143105
Free energy at 298.15 K (Hartree): -455.185737
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1643.733470122
Atomization energy at 298.15 K (kcal/mol): -1653.612971818
Atomization enthalpy at 298.15 K (kcal/mol): -1663.095887826
Atomization free energy at 298.15 K (kcal/mol): -1527.907858902