Molecule SMILES: CCC1OCC11NC1C
Rotational constants A, B, C (GHz): 2.5269, 1.16156, 0.96011
Dipole moment mu (Debye): 1.8335
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1361.8193
Zero-point vibrational energy (Hartree): 0.193038
Internal energy at 0 K (Hartree): -404.312077
Internal energy at 298.15 K (Hartree): -404.302305
Enthalpy at 298.15 K (Hartree): -404.30136
Free energy at 298.15 K (Hartree): -404.346974
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -2028.5383041561
Atomization energy at 298.15 K (kcal/mol): -2041.958839139
Atomization enthalpy at 298.15 K (kcal/mol): -2054.406107663
Atomization free energy at 298.15 K (kcal/mol): -1880.817037975