Molecule SMILES: CC12C3CC(N13)C21CN1
Rotational constants A, B, C (GHz): 2.54537, 1.93339, 1.38807
Dipole moment mu (Debye): 2.5632
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 987.8066
Zero-point vibrational energy (Hartree): 0.160406
Internal energy at 0 K (Hartree): -381.985208
Internal energy at 298.15 K (Hartree): -381.977599
Enthalpy at 298.15 K (Hartree): -381.976655
Free energy at 298.15 K (Hartree): -382.016855
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1811.839366168
Atomization energy at 298.15 K (kcal/mol): -1823.9515448861
Atomization enthalpy at 298.15 K (kcal/mol): -1834.620452904
Atomization free energy at 298.15 K (kcal/mol): -1682.0830551481