Molecule SMILES: CCC1CNC=CC1=O
Rotational constants A, B, C (GHz): 2.35247, 1.4843, 1.11359
Dipole moment mu (Debye): 5.1277
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1171.3396
Zero-point vibrational energy (Hartree): 0.172697
Internal energy at 0 K (Hartree): -403.192291
Internal energy at 298.15 K (Hartree): -403.183508
Enthalpy at 298.15 K (Hartree): -403.182564
Free energy at 298.15 K (Hartree): -403.22576
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1953.714130996
Atomization energy at 298.15 K (kcal/mol): -1965.9781668921
Atomization enthalpy at 298.15 K (kcal/mol): -1977.240070915
Atomization free energy at 298.15 K (kcal/mol): -1818.467743735