Molecule SMILES: C1C2OC3CCC2N1C3
Rotational constants A, B, C (GHz): 2.73234, 1.96988, 1.85336
Dipole moment mu (Debye): 0.7784
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 883.6706
Zero-point vibrational energy (Hartree): 0.176102
Internal energy at 0 K (Hartree): -403.12876
Internal energy at 298.15 K (Hartree): -403.122413
Enthalpy at 298.15 K (Hartree): -403.121469
Free energy at 298.15 K (Hartree): -403.159039
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1913.8478567171
Atomization energy at 298.15 K (kcal/mol): -1927.640504537
Atomization enthalpy at 298.15 K (kcal/mol): -1938.90240856
Atomization free energy at 298.15 K (kcal/mol): -1776.599715746