Molecule SMILES: OC12CCC(C1)N1CC21
Rotational constants A, B, C (GHz): 2.35263, 2.12215, 1.51227
Dipole moment mu (Debye): 1.935
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 947.2353
Zero-point vibrational energy (Hartree): 0.174206
Internal energy at 0 K (Hartree): -403.130016
Internal energy at 298.15 K (Hartree): -403.122972
Enthalpy at 298.15 K (Hartree): -403.122028
Free energy at 298.15 K (Hartree): -403.160807
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1914.6360080211
Atomization energy at 298.15 K (kcal/mol): -1927.991282068
Atomization enthalpy at 298.15 K (kcal/mol): -1939.253186091
Atomization free energy at 298.15 K (kcal/mol): -1777.7091516581