Molecule SMILES: CC1=CC(=O)CCCN1
Rotational constants A, B, C (GHz): 2.25777, 1.53838, 1.01532
Dipole moment mu (Debye): 3.1468
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1208.7944
Zero-point vibrational energy (Hartree): 0.17213
Internal energy at 0 K (Hartree): -403.173415
Internal energy at 298.15 K (Hartree): -403.164682
Enthalpy at 298.15 K (Hartree): -403.163738
Free energy at 298.15 K (Hartree): -403.206889
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1941.869271112
Atomization energy at 298.15 K (kcal/mol): -1954.1646824581
Atomization enthalpy at 298.15 K (kcal/mol): -1965.426586481
Atomization free energy at 298.15 K (kcal/mol): -1806.626021396