Molecule SMILES: c1cncoc1=O
Rotational constants A, B, C (GHz): 6.0484, 2.89053, 1.95584
Dipole moment mu (Debye): 2.3383
Isotropic polarizability alpha (Bohr^3): 50.57
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 583.7262
Zero-point vibrational energy (Hartree): 0.06869
Internal energy at 0 K (Hartree): -359.369049
Internal energy at 298.15 K (Hartree): -359.363934
Enthalpy at 298.15 K (Hartree): -359.36299
Free energy at 298.15 K (Hartree): -359.398
Heat capacity at 298.15 K (cal/mol K): 18.589
Atomization energy at 0 K (kcal/mol): -1109.5130956071
Atomization energy at 298.15 K (kcal/mol): -1115.191424548
Atomization enthalpy at 298.15 K (kcal/mol): -1120.524623539
Atomization free energy at 298.15 K (kcal/mol): -1042.91368291