Molecule SMILES: CC12OC1(CO)C1NC21
Rotational constants A, B, C (GHz): 2.52011, 1.50564, 1.17357
Dipole moment mu (Debye): 1.967
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1100.8188
Zero-point vibrational energy (Hartree): 0.146446
Internal energy at 0 K (Hartree): -439.006542
Internal energy at 298.15 K (Hartree): -438.997994
Enthalpy at 298.15 K (Hartree): -438.997049
Free energy at 298.15 K (Hartree): -439.039769
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1700.8217289061
Atomization energy at 298.15 K (kcal/mol): -1711.4554964201
Atomization enthalpy at 298.15 K (kcal/mol): -1721.530780924
Atomization free energy at 298.15 K (kcal/mol): -1578.5384225671