Molecule SMILES: CCC1OC1C1CN1C
Rotational constants A, B, C (GHz): 4.08804, 0.80965, 0.73933
Dipole moment mu (Debye): 2.1672
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1636.5664
Zero-point vibrational energy (Hartree): 0.19248
Internal energy at 0 K (Hartree): -404.296417
Internal energy at 298.15 K (Hartree): -404.286428
Enthalpy at 298.15 K (Hartree): -404.285484
Free energy at 298.15 K (Hartree): -404.332189
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -2018.7115132161
Atomization energy at 298.15 K (kcal/mol): -2031.995878746
Atomization enthalpy at 298.15 K (kcal/mol): -2044.443774779
Atomization free energy at 298.15 K (kcal/mol): -1871.5393174101