Molecule SMILES: CCCc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.09734, 0.98191, 0.78827
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1498.8036
Zero-point vibrational energy (Hartree): 0.170798
Internal energy at 0 K (Hartree): -403.201909
Internal energy at 298.15 K (Hartree): -403.192467
Enthalpy at 298.15 K (Hartree): -403.191522
Free energy at 298.15 K (Hartree): -403.237106
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1959.7495125581
Atomization energy at 298.15 K (kcal/mol): -1971.6000200231
Atomization enthalpy at 298.15 K (kcal/mol): -1982.861296537
Atomization free energy at 298.15 K (kcal/mol): -1825.5874608491