Molecule SMILES: CN(C)C1CCOC1=O
Rotational constants A, B, C (GHz): 2.38339, 1.52927, 1.0744
Dipole moment mu (Debye): 4.0592
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1174.1388
Zero-point vibrational energy (Hartree): 0.171392
Internal energy at 0 K (Hartree): -440.31087
Internal energy at 298.15 K (Hartree): -440.301827
Enthalpy at 298.15 K (Hartree): -440.300883
Free energy at 298.15 K (Hartree): -440.345249
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -1891.4476679441
Atomization energy at 298.15 K (kcal/mol): -1903.5479239911
Atomization enthalpy at 298.15 K (kcal/mol): -1914.809828014
Atomization free energy at 298.15 K (kcal/mol): -1756.5162902011