Molecule SMILES: CC1CN1C1CC(C)C1
Rotational constants A, B, C (GHz): 3.89995, 0.86263, 0.77782
Dipole moment mu (Debye): 1.1737
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1594.6714
Zero-point vibrational energy (Hartree): 0.216767
Internal energy at 0 K (Hartree): -368.379516
Internal energy at 298.15 K (Hartree): -368.369735
Enthalpy at 298.15 K (Hartree): -368.368791
Free energy at 298.15 K (Hartree): -368.414569
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -2207.190116456
Atomization energy at 298.15 K (kcal/mol): -2222.382736855
Atomization enthalpy at 298.15 K (kcal/mol): -2236.016624898
Atomization free energy at 298.15 K (kcal/mol): -2046.451803579