Molecule SMILES: OC12CCC1=CC1NC21
Rotational constants A, B, C (GHz): 2.77049, 1.74731, 1.48058
Dipole moment mu (Debye): 1.7145
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 954.5368
Zero-point vibrational energy (Hartree): 0.149199
Internal energy at 0 K (Hartree): -401.894798
Internal energy at 298.15 K (Hartree): -401.887521
Enthalpy at 298.15 K (Hartree): -401.886577
Free energy at 298.15 K (Hartree): -401.926001
Heat capacity at 298.15 K (cal/mol K): 29.99
Atomization energy at 0 K (kcal/mol): -1767.377215973
Atomization energy at 298.15 K (kcal/mol): -1778.809174935
Atomization enthalpy at 298.15 K (kcal/mol): -1788.885086948
Atomization free energy at 298.15 K (kcal/mol): -1644.07985509