Molecule SMILES: CC12C3CCC11CN2C31
Rotational constants A, B, C (GHz): 2.60371, 1.99413, 1.70585
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 925.0731
Zero-point vibrational energy (Hartree): 0.172744
Internal energy at 0 K (Hartree): -365.915846
Internal energy at 298.15 K (Hartree): -365.908709
Enthalpy at 298.15 K (Hartree): -365.907765
Free energy at 298.15 K (Hartree): -365.946839
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1916.918258254
Atomization energy at 298.15 K (kcal/mol): -1930.2158014731
Atomization enthalpy at 298.15 K (kcal/mol): -1941.477705496
Atomization free energy at 298.15 K (kcal/mol): -1780.3741823811