Molecule SMILES: COCCN1CC1
Rotational constants A, B, C (GHz): 10.19351, 1.06355, 1.02267
Dipole moment mu (Debye): 0.8903
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1167.7837
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -326.92799
Internal energy at 298.15 K (Hartree): -326.919817
Enthalpy at 298.15 K (Hartree): -326.918873
Free energy at 298.15 K (Hartree): -326.961037
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1595.5589766831
Atomization energy at 298.15 K (kcal/mol): -1606.427432563
Atomization enthalpy at 298.15 K (kcal/mol): -1616.504599594
Atomization free energy at 298.15 K (kcal/mol): -1478.302017434