Molecule SMILES: O=C1ON=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.55671, 1.68577, 1.26831
Dipole moment mu (Debye): 6.2563
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 921.8962
Zero-point vibrational energy (Hartree): 0.090423
Internal energy at 0 K (Hartree): -452.689949
Internal energy at 298.15 K (Hartree): -452.683647
Enthalpy at 298.15 K (Hartree): -452.682703
Free energy at 298.15 K (Hartree): -452.720851
Heat capacity at 298.15 K (cal/mol K): 24.399
Atomization energy at 0 K (kcal/mol): -1354.2378405531
Atomization energy at 298.15 K (kcal/mol): -1361.8376020521
Atomization enthalpy at 298.15 K (kcal/mol): -1368.94853404
Atomization free energy at 298.15 K (kcal/mol): -1263.6148733