Molecule SMILES: CC12CC1N1C2C1(C)C
Rotational constants A, B, C (GHz): 3.16269, 1.31043, 1.15374
Dipole moment mu (Debye): 1.4467
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1197.691
Zero-point vibrational energy (Hartree): 0.192689
Internal energy at 0 K (Hartree): -367.126983
Internal energy at 298.15 K (Hartree): -367.117889
Enthalpy at 298.15 K (Hartree): -367.116945
Free energy at 298.15 K (Hartree): -367.159938
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -2049.066006073
Atomization energy at 298.15 K (kcal/mol): -2062.912619667
Atomization enthalpy at 298.15 K (kcal/mol): -2075.3605157
Atomization free energy at 298.15 K (kcal/mol): -1900.3821410861