Molecule SMILES: CC1C2OCCN1C2C
Rotational constants A, B, C (GHz): 2.28459, 1.65909, 1.43561
Dipole moment mu (Debye): 0.2496
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1076.5469
Zero-point vibrational energy (Hartree): 0.195795
Internal energy at 0 K (Hartree): -404.313723
Internal energy at 298.15 K (Hartree): -404.305248
Enthalpy at 298.15 K (Hartree): -404.304304
Free energy at 298.15 K (Hartree): -404.346124
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -2029.57118397
Atomization energy at 298.15 K (kcal/mol): -2043.805598126
Atomization enthalpy at 298.15 K (kcal/mol): -2056.253494159
Atomization free energy at 298.15 K (kcal/mol): -1880.283655325