Molecule SMILES: CCC(O)C1=NCCO1
Rotational constants A, B, C (GHz): 3.6522, 0.99004, 0.83601
Dipole moment mu (Debye): 3.0184
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1428.9901
Zero-point vibrational energy (Hartree): 0.170941
Internal energy at 0 K (Hartree): -440.309475
Internal energy at 298.15 K (Hartree): -440.299919
Enthalpy at 298.15 K (Hartree): -440.298975
Free energy at 298.15 K (Hartree): -440.344762
Heat capacity at 298.15 K (cal/mol K): 34.009
Atomization energy at 0 K (kcal/mol): -1890.5722928891
Atomization energy at 298.15 K (kcal/mol): -1902.350636819
Atomization enthalpy at 298.15 K (kcal/mol): -1913.612540842
Atomization free energy at 298.15 K (kcal/mol): -1756.210693318