Molecule SMILES: CC(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.67771, 1.95271, 1.20948
Dipole moment mu (Debye): 2.7901
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 968.9898
Zero-point vibrational energy (Hartree): 0.118482
Internal energy at 0 K (Hartree): -396.011151
Internal energy at 298.15 K (Hartree): -396.002837
Enthalpy at 298.15 K (Hartree): -396.001893
Free energy at 298.15 K (Hartree): -396.044313
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1447.02947891
Atomization energy at 298.15 K (kcal/mol): -1455.14317028
Atomization enthalpy at 298.15 K (kcal/mol): -1463.440721787
Atomization free energy at 298.15 K (kcal/mol): -1346.843274497