Molecule SMILES: CC1(C)C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.12039, 1.6551, 1.40192
Dipole moment mu (Debye): 1.2239
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1008.0996
Zero-point vibrational energy (Hartree): 0.170129
Internal energy at 0 K (Hartree): -365.892701
Internal energy at 298.15 K (Hartree): -365.884782
Enthalpy at 298.15 K (Hartree): -365.883838
Free energy at 298.15 K (Hartree): -365.924292
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1902.394562449
Atomization energy at 298.15 K (kcal/mol): -1915.20139363
Atomization enthalpy at 298.15 K (kcal/mol): -1926.463297653
Atomization free energy at 298.15 K (kcal/mol): -1766.225736958