Molecule SMILES: CC1(CO1)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.72852, 1.31089, 1.08785
Dipole moment mu (Debye): 2.5676
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1158.6749
Zero-point vibrational energy (Hartree): 0.133753
Internal energy at 0 K (Hartree): -455.141778
Internal energy at 298.15 K (Hartree): -455.132228
Enthalpy at 298.15 K (Hartree): -455.131284
Free energy at 298.15 K (Hartree): -455.176553
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1637.0793646861
Atomization energy at 298.15 K (kcal/mol): -1646.195187929
Atomization enthalpy at 298.15 K (kcal/mol): -1655.678103937
Atomization free energy at 298.15 K (kcal/mol): -1522.1448162461