Molecule SMILES: C1OC11C2NC1C21CO1
Rotational constants A, B, C (GHz): 3.55797, 1.46538, 1.20037
Dipole moment mu (Debye): 0.5756
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1017.6032
Zero-point vibrational energy (Hartree): 0.124064
Internal energy at 0 K (Hartree): -437.744693
Internal energy at 298.15 K (Hartree): -437.737634
Enthalpy at 298.15 K (Hartree): -437.73669
Free energy at 298.15 K (Hartree): -437.776057
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1536.851744679
Atomization energy at 298.15 K (kcal/mol): -1546.642767606
Atomization enthalpy at 298.15 K (kcal/mol): -1555.532687609
Atomization free energy at 298.15 K (kcal/mol): -1426.770350845