Molecule SMILES: CC1C2CC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.4163, 1.72823, 1.43933
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1050.8372
Zero-point vibrational energy (Hartree): 0.195906
Internal energy at 0 K (Hartree): -367.165703
Internal energy at 298.15 K (Hartree): -367.157686
Enthalpy at 298.15 K (Hartree): -367.156742
Free energy at 298.15 K (Hartree): -367.197431
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -2073.3631545531
Atomization energy at 298.15 K (kcal/mol): -2087.8855953401
Atomization enthalpy at 298.15 K (kcal/mol): -2100.333491373
Atomization free energy at 298.15 K (kcal/mol): -1923.9093360231