Molecule SMILES: CC1(CO1)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.74528, 1.27187, 1.0379
Dipole moment mu (Debye): 1.7347
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1125.4295
Zero-point vibrational energy (Hartree): 0.12556
Internal energy at 0 K (Hartree): -434.053069
Internal energy at 298.15 K (Hartree): -434.045246
Enthalpy at 298.15 K (Hartree): -434.044302
Free energy at 298.15 K (Hartree): -434.085961
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1569.485350224
Atomization energy at 298.15 K (kcal/mol): -1578.796328766
Atomization enthalpy at 298.15 K (kcal/mol): -1587.686248769
Atomization free energy at 298.15 K (kcal/mol): -1460.002599976