Molecule SMILES: CCCC(O)C1CN1C
Rotational constants A, B, C (GHz): 3.54075, 0.74996, 0.67716
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1784.0971
Zero-point vibrational energy (Hartree): 0.215184
Internal energy at 0 K (Hartree): -405.518495
Internal energy at 298.15 K (Hartree): -405.507432
Enthalpy at 298.15 K (Hartree): -405.506488
Free energy at 298.15 K (Hartree): -405.555116
Heat capacity at 298.15 K (cal/mol K): 39.997
Atomization energy at 0 K (kcal/mol): -2157.724837004
Atomization energy at 298.15 K (kcal/mol): -2172.112363356
Atomization enthalpy at 298.15 K (kcal/mol): -2185.746251399
Atomization free energy at 298.15 K (kcal/mol): -1997.714434567