Molecule SMILES: CC1=CCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.21739, 1.67675, 1.00308
Dipole moment mu (Debye): 4.2604
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1174.01
Zero-point vibrational energy (Hartree): 0.149303
Internal energy at 0 K (Hartree): -439.141723
Internal energy at 298.15 K (Hartree): -439.13341
Enthalpy at 298.15 K (Hartree): -439.132466
Free energy at 298.15 K (Hartree): -439.174775
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1785.6490230351
Atomization energy at 298.15 K (kcal/mol): -1796.4302551641
Atomization enthalpy at 298.15 K (kcal/mol): -1806.5061671771
Atomization free energy at 298.15 K (kcal/mol): -1663.2559026211