Molecule SMILES: CC1N2CC1(CCO)C2
Rotational constants A, B, C (GHz): 3.18655, 0.93751, 0.83238
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1469.0718
Zero-point vibrational energy (Hartree): 0.194038
Internal energy at 0 K (Hartree): -404.26561
Internal energy at 298.15 K (Hartree): -404.256151
Enthalpy at 298.15 K (Hartree): -404.255207
Free energy at 298.15 K (Hartree): -404.30036
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1999.379843453
Atomization energy at 298.15 K (kcal/mol): -2012.9967887531
Atomization enthalpy at 298.15 K (kcal/mol): -2025.444684786
Atomization free energy at 298.15 K (kcal/mol): -1851.566333449