Molecule SMILES: CC1(C)C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.35542, 1.69653, 1.27572
Dipole moment mu (Debye): 1.7465
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1111.5169
Zero-point vibrational energy (Hartree): 0.192741
Internal energy at 0 K (Hartree): -367.125029
Internal energy at 298.15 K (Hartree): -367.115852
Enthalpy at 298.15 K (Hartree): -367.114908
Free energy at 298.15 K (Hartree): -367.158007
Heat capacity at 298.15 K (cal/mol K): 36.444
Atomization energy at 0 K (kcal/mol): -2047.839853487
Atomization energy at 298.15 K (kcal/mol): -2061.6343838341
Atomization enthalpy at 298.15 K (kcal/mol): -2074.082279867
Atomization free energy at 298.15 K (kcal/mol): -1899.1704212071