Molecule SMILES: Cc1c(noc1CO)C
Rotational constants A, B, C (GHz): 2.92039, 1.25364, 0.91894
Dipole moment mu (Debye): 2.1582
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1268.8568
Zero-point vibrational energy (Hartree): 0.146382
Internal energy at 0 K (Hartree): -439.09178
Internal energy at 298.15 K (Hartree): -439.082327
Enthalpy at 298.15 K (Hartree): -439.081383
Free energy at 298.15 K (Hartree): -439.126356
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1754.3093410481
Atomization energy at 298.15 K (kcal/mol): -1764.375212917
Atomization enthalpy at 298.15 K (kcal/mol): -1774.45112493
Atomization free energy at 298.15 K (kcal/mol): -1632.87254435