Molecule SMILES: CC12OC(=N)C1C1NC21
Rotational constants A, B, C (GHz): 2.45482, 1.95941, 1.38286
Dipole moment mu (Debye): 4.2567
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 966.2019
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -417.948018
Internal energy at 298.15 K (Hartree): -417.940607
Enthalpy at 298.15 K (Hartree): -417.939663
Free energy at 298.15 K (Hartree): -417.979529
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1652.169073609
Atomization energy at 298.15 K (kcal/mol): -1662.627766112
Atomization enthalpy at 298.15 K (kcal/mol): -1672.11068212
Atomization free energy at 298.15 K (kcal/mol): -1535.442359465