Molecule SMILES: CC12CCC1OC(N)=N2
Rotational constants A, B, C (GHz): 2.77733, 1.53318, 1.25768
Dipole moment mu (Debye): 1.375
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1074.1119
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -419.233128
Internal energy at 298.15 K (Hartree): -419.224877
Enthalpy at 298.15 K (Hartree): -419.223933
Free energy at 298.15 K (Hartree): -419.265814
Heat capacity at 298.15 K (cal/mol K): 32.414
Atomization energy at 0 K (kcal/mol): -1830.7355446851
Atomization energy at 298.15 K (kcal/mol): -1842.4442351161
Atomization enthalpy at 298.15 K (kcal/mol): -1853.113143134
Atomization free energy at 298.15 K (kcal/mol): -1701.375191844