Molecule SMILES: CC1(C)CC=CC2NC12
Rotational constants A, B, C (GHz): 2.40838, 1.65178, 1.35198
Dipole moment mu (Debye): 1.2868
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1083.7641
Zero-point vibrational energy (Hartree): 0.195423
Internal energy at 0 K (Hartree): -367.21023
Internal energy at 298.15 K (Hartree): -367.201684
Enthalpy at 298.15 K (Hartree): -367.20074
Free energy at 298.15 K (Hartree): -367.242516
Heat capacity at 298.15 K (cal/mol K): 34.774
Atomization energy at 0 K (kcal/mol): -2101.3042477961
Atomization energy at 298.15 K (kcal/mol): -2115.4947363221
Atomization enthalpy at 298.15 K (kcal/mol): -2127.942632355
Atomization free energy at 298.15 K (kcal/mol): -1952.2005792881