Molecule SMILES: CC1(CC2NC12)N1CC1
Rotational constants A, B, C (GHz): 3.4263, 1.22485, 1.19157
Dipole moment mu (Debye): 0.9212
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1157.0237
Zero-point vibrational energy (Hartree): 0.182713
Internal energy at 0 K (Hartree): -383.186796
Internal energy at 298.15 K (Hartree): -383.178345
Enthalpy at 298.15 K (Hartree): -383.177401
Free energy at 298.15 K (Hartree): -383.219939
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1937.995030546
Atomization energy at 298.15 K (kcal/mol): -1951.355952174
Atomization enthalpy at 298.15 K (kcal/mol): -1963.210852202
Atomization free energy at 298.15 K (kcal/mol): -1795.8065112181