Molecule SMILES: CCc1coc(c1O)N
Rotational constants A, B, C (GHz): 2.94578, 1.23593, 0.93229
Dipole moment mu (Debye): 0.6683
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1268.5274
Zero-point vibrational energy (Hartree): 0.146943
Internal energy at 0 K (Hartree): -439.108467
Internal energy at 298.15 K (Hartree): -439.098931
Enthalpy at 298.15 K (Hartree): -439.097987
Free energy at 298.15 K (Hartree): -439.142905
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1764.7805837311
Atomization energy at 298.15 K (kcal/mol): -1774.794372353
Atomization enthalpy at 298.15 K (kcal/mol): -1784.870284366
Atomization free energy at 298.15 K (kcal/mol): -1643.257190791