Molecule SMILES: CC(=NO)C1=NCCN1
Rotational constants A, B, C (GHz): 3.90694, 1.03241, 0.83214
Dipole moment mu (Debye): 2.1995
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1361.0342
Zero-point vibrational energy (Hartree): 0.148247
Internal energy at 0 K (Hartree): -435.248597
Internal energy at 298.15 K (Hartree): -435.239639
Enthalpy at 298.15 K (Hartree): -435.238695
Free energy at 298.15 K (Hartree): -435.282605
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1691.838310062
Atomization energy at 298.15 K (kcal/mol): -1702.214171377
Atomization enthalpy at 298.15 K (kcal/mol): -1712.29008339
Atomization free energy at 298.15 K (kcal/mol): -1569.684898086