Molecule SMILES: CCc1noc(=O)n1C
Rotational constants A, B, C (GHz): 3.29237, 1.24947, 0.9213
Dipole moment mu (Debye): 5.7281
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1243.8206
Zero-point vibrational energy (Hartree): 0.13551
Internal energy at 0 K (Hartree): -455.181196
Internal energy at 298.15 K (Hartree): -455.172238
Enthalpy at 298.15 K (Hartree): -455.171294
Free energy at 298.15 K (Hartree): -455.215349
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1661.814514448
Atomization energy at 298.15 K (kcal/mol): -1671.301823019
Atomization enthalpy at 298.15 K (kcal/mol): -1680.784739027
Atomization free energy at 298.15 K (kcal/mol): -1546.48965541