Molecule SMILES: NC1=CC(=O)CC11CO1
Rotational constants A, B, C (GHz): 2.99719, 1.42654, 1.04369
Dipole moment mu (Debye): 4.6958
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1103.8299
Zero-point vibrational energy (Hartree): 0.125035
Internal energy at 0 K (Hartree): -437.910909
Internal energy at 298.15 K (Hartree): -437.90319
Enthalpy at 298.15 K (Hartree): -437.902246
Free energy at 298.15 K (Hartree): -437.943048
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1641.153780623
Atomization energy at 298.15 K (kcal/mol): -1650.53064761
Atomization enthalpy at 298.15 K (kcal/mol): -1659.420567613
Atomization free energy at 298.15 K (kcal/mol): -1531.558706264