Molecule SMILES: CC(=O)N1CCOC1=N
Rotational constants A, B, C (GHz): 2.71599, 1.54038, 1.00748
Dipole moment mu (Debye): 2.791
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1138.011
Zero-point vibrational energy (Hartree): 0.136819
Internal energy at 0 K (Hartree): -455.203427
Internal energy at 298.15 K (Hartree): -455.194917
Enthalpy at 298.15 K (Hartree): -455.193973
Free energy at 298.15 K (Hartree): -455.237096
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1675.764667027
Atomization energy at 298.15 K (kcal/mol): -1685.53309963
Atomization enthalpy at 298.15 K (kcal/mol): -1695.016015638
Atomization free energy at 298.15 K (kcal/mol): -1560.136093633