Molecule SMILES: CCN1C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 3.24277, 1.28126, 1.08737
Dipole moment mu (Debye): 1.6461
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1191.3809
Zero-point vibrational energy (Hartree): 0.168727
Internal energy at 0 K (Hartree): -403.035585
Internal energy at 298.15 K (Hartree): -403.026963
Enthalpy at 298.15 K (Hartree): -403.026019
Free energy at 298.15 K (Hartree): -403.068809
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1855.379705642
Atomization energy at 298.15 K (kcal/mol): -1867.7447704871
Atomization enthalpy at 298.15 K (kcal/mol): -1879.00667451
Atomization free energy at 298.15 K (kcal/mol): -1719.979578676