Molecule SMILES: CCc1cocn1
Rotational constants A, B, C (GHz): 7.33744, 1.92844, 1.55638
Dipole moment mu (Debye): 1.3152
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 771.9223
Zero-point vibrational energy (Hartree): 0.114746
Internal energy at 0 K (Hartree): -324.614459
Internal energy at 298.15 K (Hartree): -324.608044
Enthalpy at 298.15 K (Hartree): -324.6071
Free energy at 298.15 K (Hartree): -324.645273
Heat capacity at 298.15 K (cal/mol K): 22.939
Atomization energy at 0 K (kcal/mol): -1399.5006922321
Atomization energy at 298.15 K (kcal/mol): -1407.9180979581
Atomization enthalpy at 298.15 K (kcal/mol): -1415.623280969
Atomization free energy at 298.15 K (kcal/mol): -1307.58442893