Molecule SMILES: NC1CCOC1=O
Rotational constants A, B, C (GHz): 3.68939, 3.11031, 1.79971
Dipole moment mu (Debye): 3.2035
Isotropic polarizability alpha (Bohr^3): 52.83
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 681.764
Zero-point vibrational energy (Hartree): 0.115622
Internal energy at 0 K (Hartree): -361.752301
Internal energy at 298.15 K (Hartree): -361.745829
Enthalpy at 298.15 K (Hartree): -361.744885
Free energy at 298.15 K (Hartree): -361.78268
Heat capacity at 298.15 K (cal/mol K): 23.572
Atomization energy at 0 K (kcal/mol): -1349.321935047
Atomization energy at 298.15 K (kcal/mol): -1357.702945251
Atomization enthalpy at 298.15 K (kcal/mol): -1365.408128262
Atomization free energy at 298.15 K (kcal/mol): -1256.876681658