Molecule SMILES: Cc1c(non1)N(=O)=O
Rotational constants A, B, C (GHz): 2.80008, 1.64218, 1.04174
Dipole moment mu (Debye): 2.8074
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.3187
LUMO energy (Hartree): -0.1169
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1029.0731
Zero-point vibrational energy (Hartree): 0.07613
Internal energy at 0 K (Hartree): -505.812511
Internal energy at 298.15 K (Hartree): -505.805057
Enthalpy at 298.15 K (Hartree): -505.804113
Free energy at 298.15 K (Hartree): -505.845418
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1145.866574504
Atomization energy at 298.15 K (kcal/mol): -1151.853637873
Atomization enthalpy at 298.15 K (kcal/mol): -1158.371573856
Atomization free energy at 298.15 K (kcal/mol): -1062.623113091