Molecule SMILES: CC1=CC2NC1C21CO1
Rotational constants A, B, C (GHz): 2.92543, 1.53027, 1.31448
Dipole moment mu (Debye): 1.0848
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1040.1117
Zero-point vibrational energy (Hartree): 0.148175
Internal energy at 0 K (Hartree): -401.876056
Internal energy at 298.15 K (Hartree): -401.868478
Enthalpy at 298.15 K (Hartree): -401.867533
Free energy at 298.15 K (Hartree): -401.90787
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1755.616442295
Atomization energy at 298.15 K (kcal/mol): -1766.859521048
Atomization enthalpy at 298.15 K (kcal/mol): -1776.934805552
Atomization free energy at 298.15 K (kcal/mol): -1632.702489411