Molecule SMILES: CC1C2OC3C2C3N1C
Rotational constants A, B, C (GHz): 2.54375, 1.92817, 1.34388
Dipole moment mu (Debye): 2.124
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1012.6078
Zero-point vibrational energy (Hartree): 0.171434
Internal energy at 0 K (Hartree): -403.093118
Internal energy at 298.15 K (Hartree): -403.085324
Enthalpy at 298.15 K (Hartree): -403.08438
Free energy at 298.15 K (Hartree): -403.125013
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1891.4821809391
Atomization energy at 298.15 K (kcal/mol): -1904.3668232361
Atomization enthalpy at 298.15 K (kcal/mol): -1915.628727259
Atomization free energy at 298.15 K (kcal/mol): -1755.2480945121