Molecule SMILES: CCOC1CC2NC12C
Rotational constants A, B, C (GHz): 3.12502, 0.98223, 0.87484
Dipole moment mu (Debye): 2.019
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1462.5723
Zero-point vibrational energy (Hartree): 0.192823
Internal energy at 0 K (Hartree): -404.302438
Internal energy at 298.15 K (Hartree): -404.29272
Enthalpy at 298.15 K (Hartree): -404.291776
Free energy at 298.15 K (Hartree): -404.337423
Heat capacity at 298.15 K (cal/mol K): 35.992
Atomization energy at 0 K (kcal/mol): -2022.4897449051
Atomization energy at 298.15 K (kcal/mol): -2035.944165374
Atomization enthalpy at 298.15 K (kcal/mol): -2048.392061407
Atomization free energy at 298.15 K (kcal/mol): -1874.823699516