Molecule SMILES: CC1(CNC(N)=O)CO1
Rotational constants A, B, C (GHz): 3.72412, 0.81398, 0.79159
Dipole moment mu (Debye): 2.0498
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1509.9624
Zero-point vibrational energy (Hartree): 0.158177
Internal energy at 0 K (Hartree): -456.36853
Internal energy at 298.15 K (Hartree): -456.358619
Enthalpy at 298.15 K (Hartree): -456.357675
Free energy at 298.15 K (Hartree): -456.404576
Heat capacity at 298.15 K (cal/mol K): 35.895
Atomization energy at 0 K (kcal/mol): -1779.02566554
Atomization energy at 298.15 K (kcal/mol): -1789.692063522
Atomization enthalpy at 298.15 K (kcal/mol): -1800.36097154
Atomization free energy at 298.15 K (kcal/mol): -1651.517719267