Molecule SMILES: C1C2C3OCC33CN1C23
Rotational constants A, B, C (GHz): 3.50517, 1.86501, 1.49325
Dipole moment mu (Debye): 0.8704
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 896.592
Zero-point vibrational energy (Hartree): 0.150423
Internal energy at 0 K (Hartree): -401.846512
Internal energy at 298.15 K (Hartree): -401.840284
Enthalpy at 298.15 K (Hartree): -401.83934
Free energy at 298.15 K (Hartree): -401.87675
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1737.0773163991
Atomization energy at 298.15 K (kcal/mol): -1749.167532302
Atomization enthalpy at 298.15 K (kcal/mol): -1759.243444315
Atomization free energy at 298.15 K (kcal/mol): -1613.174409331