Molecule SMILES: Cc1c(nno1)C(C)C
Rotational constants A, B, C (GHz): 2.52028, 1.27515, 1.04485
Dipole moment mu (Debye): 4.0128
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1244.5663
Zero-point vibrational energy (Hartree): 0.157408
Internal energy at 0 K (Hartree): -419.209778
Internal energy at 298.15 K (Hartree): -419.200301
Enthalpy at 298.15 K (Hartree): -419.199357
Free energy at 298.15 K (Hartree): -419.244591
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1816.083209535
Atomization energy at 298.15 K (kcal/mol): -1827.0225739321
Atomization enthalpy at 298.15 K (kcal/mol): -1837.6914819501
Atomization free energy at 298.15 K (kcal/mol): -1688.0575683371