Molecule SMILES: CC(C)C1C=CC2NC12
Rotational constants A, B, C (GHz): 2.96206, 1.31005, 1.01806
Dipole moment mu (Debye): 1.3862
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1248.0411
Zero-point vibrational energy (Hartree): 0.194961
Internal energy at 0 K (Hartree): -367.19859
Internal energy at 298.15 K (Hartree): -367.189734
Enthalpy at 298.15 K (Hartree): -367.18879
Free energy at 298.15 K (Hartree): -367.23216
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -2094.0000430361
Atomization energy at 298.15 K (kcal/mol): -2107.9960037721
Atomization enthalpy at 298.15 K (kcal/mol): -2120.443899805
Atomization free energy at 298.15 K (kcal/mol): -1945.7020960841