Molecule SMILES: COC1CCNC1=O
Rotational constants A, B, C (GHz): 3.03465, 1.9855, 1.38297
Dipole moment mu (Debye): 2.8153
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 921.382
Zero-point vibrational energy (Hartree): 0.143407
Internal energy at 0 K (Hartree): -401.033398
Internal energy at 298.15 K (Hartree): -401.025471
Enthalpy at 298.15 K (Hartree): -401.024527
Free energy at 298.15 K (Hartree): -401.065951
Heat capacity at 298.15 K (cal/mol K): 28.579
Atomization energy at 0 K (kcal/mol): -1621.522161558
Atomization energy at 298.15 K (kcal/mol): -1631.656431908
Atomization enthalpy at 298.15 K (kcal/mol): -1641.139975425
Atomization free energy at 298.15 K (kcal/mol): -1507.943032558