Molecule SMILES: CCC1(C)CN1C
Rotational constants A, B, C (GHz): 3.1918, 2.36991, 1.75129
Dipole moment mu (Debye): 1.1668
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 840.242
Zero-point vibrational energy (Hartree): 0.181796
Internal energy at 0 K (Hartree): -291.018995
Internal energy at 298.15 K (Hartree): -291.010463
Enthalpy at 298.15 K (Hartree): -291.009519
Free energy at 298.15 K (Hartree): -291.05111
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1788.9986660771
Atomization energy at 298.15 K (kcal/mol): -1801.4195792231
Atomization enthalpy at 298.15 K (kcal/mol): -1812.682738264
Atomization free energy at 298.15 K (kcal/mol): -1658.04193034