Molecule SMILES: CC1NC1C1OCCO1
Rotational constants A, B, C (GHz): 3.61498, 1.06096, 0.89913
Dipole moment mu (Debye): 1.186
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1342.4869
Zero-point vibrational energy (Hartree): 0.171506
Internal energy at 0 K (Hartree): -440.257402
Internal energy at 298.15 K (Hartree): -440.248452
Enthalpy at 298.15 K (Hartree): -440.247508
Free energy at 298.15 K (Hartree): -440.292362
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1857.8960167321
Atomization energy at 298.15 K (kcal/mol): -1870.054631116
Atomization enthalpy at 298.15 K (kcal/mol): -1881.316535139
Atomization free energy at 298.15 K (kcal/mol): -1723.329221718