Molecule SMILES: CC12CN1C1CCC21C
Rotational constants A, B, C (GHz): 2.40539, 1.84046, 1.34417
Dipole moment mu (Debye): 1.6726
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1064.4937
Zero-point vibrational energy (Hartree): 0.194115
Internal energy at 0 K (Hartree): -367.154993
Internal energy at 298.15 K (Hartree): -367.146472
Enthalpy at 298.15 K (Hartree): -367.145528
Free energy at 298.15 K (Hartree): -367.18726
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -2066.642533163
Atomization energy at 298.15 K (kcal/mol): -2080.8487094141
Atomization enthalpy at 298.15 K (kcal/mol): -2093.296605447
Atomization free energy at 298.15 K (kcal/mol): -1917.526941984