Molecule SMILES: C1OC1C1C2CCN12
Rotational constants A, B, C (GHz): 4.1415, 1.79512, 1.65042
Dipole moment mu (Debye): 1.1861
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 842.392
Zero-point vibrational energy (Hartree): 0.143271
Internal energy at 0 K (Hartree): -363.778876
Internal energy at 298.15 K (Hartree): -363.771986
Enthalpy at 298.15 K (Hartree): -363.771041
Free energy at 298.15 K (Hartree): -363.810132
Heat capacity at 298.15 K (cal/mol K): 26.327
Atomization energy at 0 K (kcal/mol): -1598.4831686231
Atomization energy at 298.15 K (kcal/mol): -1609.268793315
Atomization enthalpy at 298.15 K (kcal/mol): -1618.751709323
Atomization free energy at 298.15 K (kcal/mol): -1484.346184122