Molecule SMILES: CCC1CN=C2OCC12
Rotational constants A, B, C (GHz): 3.03299, 1.28807, 1.06102
Dipole moment mu (Debye): 3.7414
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1199.2703
Zero-point vibrational energy (Hartree): 0.172431
Internal energy at 0 K (Hartree): -403.128079
Internal energy at 298.15 K (Hartree): -403.119877
Enthalpy at 298.15 K (Hartree): -403.118932
Free energy at 298.15 K (Hartree): -403.160969
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1913.4205230881
Atomization energy at 298.15 K (kcal/mol): -1926.049141713
Atomization enthalpy at 298.15 K (kcal/mol): -1937.310418227
Atomization free energy at 298.15 K (kcal/mol): -1777.8108081161