Molecule SMILES: CC(C)C1CN1C1CC1
Rotational constants A, B, C (GHz): 2.93457, 1.02945, 0.84008
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1488.063
Zero-point vibrational energy (Hartree): 0.216159
Internal energy at 0 K (Hartree): -368.372863
Internal energy at 298.15 K (Hartree): -368.362813
Enthalpy at 298.15 K (Hartree): -368.361869
Free energy at 298.15 K (Hartree): -368.407928
Heat capacity at 298.15 K (cal/mol K): 38.137
Atomization energy at 0 K (kcal/mol): -2203.015299079
Atomization energy at 298.15 K (kcal/mol): -2218.0391195571
Atomization enthalpy at 298.15 K (kcal/mol): -2231.6730076
Atomization free energy at 298.15 K (kcal/mol): -2042.2845163101