Molecule SMILES: C1OC1C12CN1CCC2
Rotational constants A, B, C (GHz): 3.26377, 1.31129, 1.20029
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1122.7727
Zero-point vibrational energy (Hartree): 0.172628
Internal energy at 0 K (Hartree): -403.110279
Internal energy at 298.15 K (Hartree): -403.102421
Enthalpy at 298.15 K (Hartree): -403.101476
Free energy at 298.15 K (Hartree): -403.142854
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1902.250862888
Atomization energy at 298.15 K (kcal/mol): -1915.095344609
Atomization enthalpy at 298.15 K (kcal/mol): -1926.356621123
Atomization free energy at 298.15 K (kcal/mol): -1766.443482581