Molecule SMILES: CC1(CO1)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.67995, 1.27553, 1.03203
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1147.1708
Zero-point vibrational energy (Hartree): 0.136972
Internal energy at 0 K (Hartree): -418.012105
Internal energy at 298.15 K (Hartree): -418.004108
Enthalpy at 298.15 K (Hartree): -418.003164
Free energy at 298.15 K (Hartree): -418.045015
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1692.3842428921
Atomization energy at 298.15 K (kcal/mol): -1702.475215121
Atomization enthalpy at 298.15 K (kcal/mol): -1711.9581311291
Atomization free energy at 298.15 K (kcal/mol): -1576.535413839