Molecule SMILES: N=C1OC2CC12NC=O
Rotational constants A, B, C (GHz): 3.40864, 1.31395, 1.0535
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1095.1043
Zero-point vibrational energy (Hartree): 0.112429
Internal energy at 0 K (Hartree): -453.931199
Internal energy at 298.15 K (Hartree): -453.923291
Enthalpy at 298.15 K (Hartree): -453.922347
Free energy at 298.15 K (Hartree): -453.964335
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1505.281766889
Atomization energy at 298.15 K (kcal/mol): -1513.650854422
Atomization enthalpy at 298.15 K (kcal/mol): -1521.94777842
Atomization free energy at 298.15 K (kcal/mol): -1402.68969297