Molecule SMILES: CC1=CC(C)(C)C2NC12
Rotational constants A, B, C (GHz): 2.5355, 1.41524, 1.18626
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1193.3463
Zero-point vibrational energy (Hartree): 0.193774
Internal energy at 0 K (Hartree): -367.209628
Internal energy at 298.15 K (Hartree): -367.200432
Enthalpy at 298.15 K (Hartree): -367.199488
Free energy at 298.15 K (Hartree): -367.242722
Heat capacity at 298.15 K (cal/mol K): 36.191
Atomization energy at 0 K (kcal/mol): -2100.9264873781
Atomization energy at 298.15 K (kcal/mol): -2114.7090950541
Atomization enthalpy at 298.15 K (kcal/mol): -2127.156991087
Atomization free energy at 298.15 K (kcal/mol): -1952.3298461421