Molecule SMILES: CC(C)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.67194, 1.62014, 1.21963
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1128.578
Zero-point vibrational energy (Hartree): 0.20977
Internal energy at 0 K (Hartree): -330.304309
Internal energy at 298.15 K (Hartree): -330.294194
Enthalpy at 298.15 K (Hartree): -330.29325
Free energy at 298.15 K (Hartree): -330.338701
Heat capacity at 298.15 K (cal/mol K): 37.155
Atomization energy at 0 K (kcal/mol): -2063.845098041
Atomization energy at 298.15 K (kcal/mol): -2077.9389501811
Atomization enthalpy at 298.15 K (kcal/mol): -2090.980469728
Atomization free energy at 298.15 K (kcal/mol): -1911.8191201201