Molecule SMILES: CCCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.76326, 0.96689, 0.88637
Dipole moment mu (Debye): 1.8453
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1431.274
Zero-point vibrational energy (Hartree): 0.19405
Internal energy at 0 K (Hartree): -367.133206
Internal energy at 298.15 K (Hartree): -367.124348
Enthalpy at 298.15 K (Hartree): -367.123404
Free energy at 298.15 K (Hartree): -367.167115
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -2052.97099458
Atomization energy at 298.15 K (kcal/mol): -2066.9657002981
Atomization enthalpy at 298.15 K (kcal/mol): -2079.413596331
Atomization free energy at 298.15 K (kcal/mol): -1904.8857731791