Molecule SMILES: CCC1(C)C(C)N1C
Rotational constants A, B, C (GHz): 2.46511, 1.6037, 1.45754
Dipole moment mu (Debye): 1.262
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1083.8303
Zero-point vibrational energy (Hartree): 0.209412
Internal energy at 0 K (Hartree): -330.307379
Internal energy at 298.15 K (Hartree): -330.297093
Enthalpy at 298.15 K (Hartree): -330.296148
Free energy at 298.15 K (Hartree): -330.341929
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2065.7715506711
Atomization energy at 298.15 K (kcal/mol): -2079.7580987721
Atomization enthalpy at 298.15 K (kcal/mol): -2092.79899081
Atomization free energy at 298.15 K (kcal/mol): -1913.844719172