Molecule SMILES: CC1(CO1)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.64058, 1.23296, 0.99579
Dipole moment mu (Debye): 3.2851
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1191.2417
Zero-point vibrational energy (Hartree): 0.148307
Internal energy at 0 K (Hartree): -401.967253
Internal energy at 298.15 K (Hartree): -401.959057
Enthalpy at 298.15 K (Hartree): -401.958113
Free energy at 298.15 K (Hartree): -402.000224
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1812.8433805681
Atomization energy at 298.15 K (kcal/mol): -1823.698658759
Atomization enthalpy at 298.15 K (kcal/mol): -1833.774570772
Atomization free energy at 298.15 K (kcal/mol): -1690.655455597