Molecule SMILES: CC(C)C1C2C3NC3C12
Rotational constants A, B, C (GHz): 2.97985, 1.18429, 1.15429
Dipole moment mu (Debye): 1.9229
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1231.5761
Zero-point vibrational energy (Hartree): 0.19365
Internal energy at 0 K (Hartree): -367.121246
Internal energy at 298.15 K (Hartree): -367.112331
Enthalpy at 298.15 K (Hartree): -367.111386
Free energy at 298.15 K (Hartree): -367.155556
Heat capacity at 298.15 K (cal/mol K): 34.951
Atomization energy at 0 K (kcal/mol): -2045.46598694
Atomization energy at 298.15 K (kcal/mol): -2059.4249246451
Atomization enthalpy at 298.15 K (kcal/mol): -2071.872193169
Atomization free energy at 298.15 K (kcal/mol): -1897.6323966481