Molecule SMILES: OC12CCCN3C1CC23
Rotational constants A, B, C (GHz): 2.66463, 1.96944, 1.35029
Dipole moment mu (Debye): 2.1651
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 986.131
Zero-point vibrational energy (Hartree): 0.173136
Internal energy at 0 K (Hartree): -403.087592
Internal energy at 298.15 K (Hartree): -403.080319
Enthalpy at 298.15 K (Hartree): -403.079375
Free energy at 298.15 K (Hartree): -403.118677
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1888.014566205
Atomization energy at 298.15 K (kcal/mol): -1901.226140691
Atomization enthalpy at 298.15 K (kcal/mol): -1912.488044714
Atomization free energy at 298.15 K (kcal/mol): -1751.272197488