Molecule SMILES: C1C2N1C13CC21CCC3
Rotational constants A, B, C (GHz): 3.56543, 1.57414, 1.47759
Dipole moment mu (Debye): 1.3732
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 979.905
Zero-point vibrational energy (Hartree): 0.173517
Internal energy at 0 K (Hartree): -365.92832
Internal energy at 298.15 K (Hartree): -365.921417
Enthalpy at 298.15 K (Hartree): -365.920473
Free energy at 298.15 K (Hartree): -365.959001
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1924.74580552
Atomization energy at 298.15 K (kcal/mol): -1938.1901858451
Atomization enthalpy at 298.15 K (kcal/mol): -1949.452089868
Atomization free energy at 298.15 K (kcal/mol): -1788.005946839