Molecule SMILES: CC(C)Cc1cocn1
Rotational constants A, B, C (GHz): 4.05449, 0.8813, 0.84815
Dipole moment mu (Debye): 1.1121
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1452.0679
Zero-point vibrational energy (Hartree): 0.171169
Internal energy at 0 K (Hartree): -403.193257
Internal energy at 298.15 K (Hartree): -403.18421
Enthalpy at 298.15 K (Hartree): -403.183266
Free energy at 298.15 K (Hartree): -403.227845
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1954.3203046901
Atomization energy at 298.15 K (kcal/mol): -1966.4186782101
Atomization enthalpy at 298.15 K (kcal/mol): -1977.680582233
Atomization free energy at 298.15 K (kcal/mol): -1819.7761000001