Molecule SMILES: CCC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.69085, 0.95486, 0.61724
Dipole moment mu (Debye): 3.4424
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1702.3199
Zero-point vibrational energy (Hartree): 0.1051
Internal energy at 0 K (Hartree): -454.020226
Internal energy at 298.15 K (Hartree): -454.008192
Enthalpy at 298.15 K (Hartree): -454.007248
Free energy at 298.15 K (Hartree): -454.065222
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1561.147010632
Atomization energy at 298.15 K (kcal/mol): -1566.9269960311
Atomization enthalpy at 298.15 K (kcal/mol): -1575.2239200291
Atomization free energy at 298.15 K (kcal/mol): -1465.9971934531