Molecule SMILES: CC1=C(C)C(=O)N=NO1
Rotational constants A, B, C (GHz): 2.13358, 0.94324, 0.68662
Dipole moment mu (Debye): 3.9667
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1576.0994
Zero-point vibrational energy (Hartree): 0.104913
Internal energy at 0 K (Hartree): -454.019694
Internal energy at 298.15 K (Hartree): -454.007462
Enthalpy at 298.15 K (Hartree): -454.006518
Free energy at 298.15 K (Hartree): -454.06345
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1560.8131758441
Atomization energy at 298.15 K (kcal/mol): -1566.468914461
Atomization enthalpy at 298.15 K (kcal/mol): -1574.7658384591
Atomization free energy at 298.15 K (kcal/mol): -1464.8852475051