Molecule SMILES: CC12NC(=O)C1CC=C2
Rotational constants A, B, C (GHz): 2.35836, 1.80418, 1.29401
Dipole moment mu (Debye): 3.6489
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1026.0246
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -401.990285
Internal energy at 298.15 K (Hartree): -401.982447
Enthalpy at 298.15 K (Hartree): -401.981503
Free energy at 298.15 K (Hartree): -402.022388
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1827.296167856
Atomization energy at 298.15 K (kcal/mol): -1838.376094269
Atomization enthalpy at 298.15 K (kcal/mol): -1848.452006282
Atomization free energy at 298.15 K (kcal/mol): -1704.563565073