Molecule SMILES: CCC1N(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.74629, 0.97605, 0.92913
Dipole moment mu (Debye): 2.2448
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1455.8068
Zero-point vibrational energy (Hartree): 0.215034
Internal energy at 0 K (Hartree): -405.520951
Internal energy at 298.15 K (Hartree): -405.509783
Enthalpy at 298.15 K (Hartree): -405.508839
Free energy at 298.15 K (Hartree): -405.557073
Heat capacity at 298.15 K (cal/mol K): 40.778
Atomization energy at 0 K (kcal/mol): -2159.2659991081
Atomization energy at 298.15 K (kcal/mol): -2173.5876370151
Atomization enthalpy at 298.15 K (kcal/mol): -2187.221525058
Atomization free energy at 298.15 K (kcal/mol): -1998.94246968