Molecule SMILES: CC(C)(C)c1nnon1
Rotational constants A, B, C (GHz): 3.14348, 1.25029, 1.11544
Dipole moment mu (Debye): 2.9186
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1155.7928
Zero-point vibrational energy (Hartree): 0.145421
Internal energy at 0 K (Hartree): -435.228336
Internal energy at 298.15 K (Hartree): -435.219414
Enthalpy at 298.15 K (Hartree): -435.21847
Free energy at 298.15 K (Hartree): -435.262033
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1679.1243502131
Atomization energy at 298.15 K (kcal/mol): -1689.522801852
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5987138651
Atomization free energy at 298.15 K (kcal/mol): -1556.775782938