Molecule SMILES: CC1OC1CNC(N)=O
Rotational constants A, B, C (GHz): 4.53873, 0.69289, 0.64372
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1742.9764
Zero-point vibrational energy (Hartree): 0.158491
Internal energy at 0 K (Hartree): -456.366611
Internal energy at 298.15 K (Hartree): -456.356626
Enthalpy at 298.15 K (Hartree): -456.355682
Free energy at 298.15 K (Hartree): -456.403079
Heat capacity at 298.15 K (cal/mol K): 35.625
Atomization energy at 0 K (kcal/mol): -1777.821475769
Atomization energy at 298.15 K (kcal/mol): -1788.441438085
Atomization enthalpy at 298.15 K (kcal/mol): -1799.110346103
Atomization free energy at 298.15 K (kcal/mol): -1650.578338294