Molecule SMILES: CNc1cocc1CO
Rotational constants A, B, C (GHz): 1.8797, 1.6923, 0.93953
Dipole moment mu (Debye): 2.5657
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1237.5217
Zero-point vibrational energy (Hartree): 0.148541
Internal energy at 0 K (Hartree): -439.092198
Internal energy at 298.15 K (Hartree): -439.083375
Enthalpy at 298.15 K (Hartree): -439.082431
Free energy at 298.15 K (Hartree): -439.125957
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1754.57163981
Atomization energy at 298.15 K (kcal/mol): -1765.032842349
Atomization enthalpy at 298.15 K (kcal/mol): -1775.108754362
Atomization free energy at 298.15 K (kcal/mol): -1632.622168259