Molecule SMILES: CC1=C(NC=C1)C1CO1
Rotational constants A, B, C (GHz): 2.90352, 1.33761, 0.97913
Dipole moment mu (Debye): 1.0396
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1210.077
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -401.967742
Internal energy at 298.15 K (Hartree): -401.959257
Enthalpy at 298.15 K (Hartree): -401.958313
Free energy at 298.15 K (Hartree): -402.001441
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1813.150232469
Atomization energy at 298.15 K (kcal/mol): -1823.824160559
Atomization enthalpy at 298.15 K (kcal/mol): -1833.900072572
Atomization free energy at 298.15 K (kcal/mol): -1691.41913405