Molecule SMILES: CC1CC23CC4C2N1C34
Rotational constants A, B, C (GHz): 4.01312, 1.54629, 1.38322
Dipole moment mu (Debye): 1.4163
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1001.0434
Zero-point vibrational energy (Hartree): 0.173061
Internal energy at 0 K (Hartree): -365.910885
Internal energy at 298.15 K (Hartree): -365.903998
Enthalpy at 298.15 K (Hartree): -365.903054
Free energy at 298.15 K (Hartree): -365.941717
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1913.8051861051
Atomization energy at 298.15 K (kcal/mol): -1927.2596065741
Atomization enthalpy at 298.15 K (kcal/mol): -1938.521510597
Atomization free energy at 298.15 K (kcal/mol): -1777.1600812831