Molecule SMILES: CC1C2NC2C1C1CO1
Rotational constants A, B, C (GHz): 2.85794, 1.2954, 1.04099
Dipole moment mu (Debye): 2.3008
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1202.0671
Zero-point vibrational energy (Hartree): 0.171201
Internal energy at 0 K (Hartree): -403.076437
Internal energy at 298.15 K (Hartree): -403.068008
Enthalpy at 298.15 K (Hartree): -403.067064
Free energy at 298.15 K (Hartree): -403.10976
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1881.01470331
Atomization energy at 298.15 K (kcal/mol): -1893.5008773921
Atomization enthalpy at 298.15 K (kcal/mol): -1904.762781415
Atomization free energy at 298.15 K (kcal/mol): -1745.676699735