Molecule SMILES: CC(C)C1C2CC3C2N13
Rotational constants A, B, C (GHz): 3.1746, 1.31459, 1.13897
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1185.4011
Zero-point vibrational energy (Hartree): 0.194719
Internal energy at 0 K (Hartree): -367.151842
Internal energy at 298.15 K (Hartree): -367.14336
Enthalpy at 298.15 K (Hartree): -367.142416
Free energy at 298.15 K (Hartree): -367.184883
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -2064.665252304
Atomization energy at 298.15 K (kcal/mol): -2078.8959014061
Atomization enthalpy at 298.15 K (kcal/mol): -2091.343797439
Atomization free energy at 298.15 K (kcal/mol): -1916.0353530911