Molecule SMILES: CC(O)C1=NOC(C)=N1
Rotational constants A, B, C (GHz): 4.08604, 1.03421, 0.88298
Dipole moment mu (Debye): 2.9237
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1322.502
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -455.160341
Internal energy at 298.15 K (Hartree): -455.151063
Enthalpy at 298.15 K (Hartree): -455.150118
Free energy at 298.15 K (Hartree): -455.19519
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1648.7278142531
Atomization energy at 298.15 K (kcal/mol): -1658.014319944
Atomization enthalpy at 298.15 K (kcal/mol): -1667.496608443
Atomization free energy at 298.15 K (kcal/mol): -1533.8397014791