Molecule SMILES: N=C1NC2COCOC12
Rotational constants A, B, C (GHz): 2.5841, 1.81843, 1.48536
Dipole moment mu (Debye): 3.4025
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 935.9832
Zero-point vibrational energy (Hartree): 0.138452
Internal energy at 0 K (Hartree): -455.124658
Internal energy at 298.15 K (Hartree): -455.1173
Enthalpy at 298.15 K (Hartree): -455.116356
Free energy at 298.15 K (Hartree): -455.156498
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1626.336410606
Atomization energy at 298.15 K (kcal/mol): -1636.827733577
Atomization enthalpy at 298.15 K (kcal/mol): -1646.310649585
Atomization free energy at 298.15 K (kcal/mol): -1509.560123251