Molecule SMILES: CC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 3.58718, 2.3153, 1.95402
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 787.1226
Zero-point vibrational energy (Hartree): 0.168083
Internal energy at 0 K (Hartree): -327.875645
Internal energy at 298.15 K (Hartree): -327.869207
Enthalpy at 298.15 K (Hartree): -327.868263
Free energy at 298.15 K (Hartree): -327.90564
Heat capacity at 298.15 K (cal/mol K): 27.25
Atomization energy at 0 K (kcal/mol): -1795.539819893
Atomization energy at 298.15 K (kcal/mol): -1808.3868116501
Atomization enthalpy at 298.15 K (kcal/mol): -1819.056347177
Atomization free energy at 298.15 K (kcal/mol): -1667.496608443