Molecule SMILES: CCc1coc(n1)O
Rotational constants A, B, C (GHz): 6.71673, 1.24645, 1.06514
Dipole moment mu (Debye): 2.4648
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1073.3452
Zero-point vibrational energy (Hartree): 0.119097
Internal energy at 0 K (Hartree): -399.841106
Internal energy at 298.15 K (Hartree): -399.833545
Enthalpy at 298.15 K (Hartree): -399.832601
Free energy at 298.15 K (Hartree): -399.873264
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1501.1998208441
Atomization energy at 298.15 K (kcal/mol): -1509.786654
Atomization enthalpy at 298.15 K (kcal/mol): -1518.084205507
Atomization free energy at 298.15 K (kcal/mol): -1400.743787561