Molecule SMILES: CC(C)c1cnno1
Rotational constants A, B, C (GHz): 4.50947, 1.38882, 1.38278
Dipole moment mu (Debye): 4.1087
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 968.7739
Zero-point vibrational energy (Hartree): 0.129818
Internal energy at 0 K (Hartree): -379.91328
Internal energy at 298.15 K (Hartree): -379.905475
Enthalpy at 298.15 K (Hartree): -379.904531
Free energy at 298.15 K (Hartree): -379.94583
Heat capacity at 298.15 K (cal/mol K): 28.148
Atomization energy at 0 K (kcal/mol): -1534.218716915
Atomization energy at 298.15 K (kcal/mol): -1543.5409906191
Atomization enthalpy at 298.15 K (kcal/mol): -1552.431538131
Atomization free energy at 298.15 K (kcal/mol): -1427.2711030271