Molecule SMILES: CC(C)Cc1ncco1
Rotational constants A, B, C (GHz): 3.99786, 0.92566, 0.8819
Dipole moment mu (Debye): 1.4186
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1415.7594
Zero-point vibrational energy (Hartree): 0.171044
Internal energy at 0 K (Hartree): -403.196567
Internal energy at 298.15 K (Hartree): -403.18746
Enthalpy at 298.15 K (Hartree): -403.186516
Free energy at 298.15 K (Hartree): -403.231515
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1956.3973594801
Atomization energy at 298.15 K (kcal/mol): -1968.45808246
Atomization enthalpy at 298.15 K (kcal/mol): -1979.719986483
Atomization free energy at 298.15 K (kcal/mol): -1822.0790580301