Molecule SMILES: CC(O)CN1N=CN=N1
Rotational constants A, B, C (GHz): 4.42042, 0.95984, 0.92973
Dipole moment mu (Debye): 4.3362
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1304.036
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -451.310126
Internal energy at 298.15 K (Hartree): -451.301424
Enthalpy at 298.15 K (Hartree): -451.300479
Free energy at 298.15 K (Hartree): -451.344648
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1581.844139979
Atomization energy at 298.15 K (kcal/mol): -1591.491463345
Atomization enthalpy at 298.15 K (kcal/mol): -1600.973751844
Atomization free energy at 298.15 K (kcal/mol): -1466.3906415961