Molecule SMILES: CN1CCCOC1=O
Rotational constants A, B, C (GHz): 3.08725, 2.21072, 1.36435
Dipole moment mu (Debye): 5.0219
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 901.2902
Zero-point vibrational energy (Hartree): 0.144105
Internal energy at 0 K (Hartree): -401.049534
Internal energy at 298.15 K (Hartree): -401.041881
Enthalpy at 298.15 K (Hartree): -401.040937
Free energy at 298.15 K (Hartree): -401.081765
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1631.647646782
Atomization energy at 298.15 K (kcal/mol): -1641.953854598
Atomization enthalpy at 298.15 K (kcal/mol): -1651.437398115
Atomization free energy at 298.15 K (kcal/mol): -1517.866459884