Molecule SMILES: CCC12CN3C(C13)C2C
Rotational constants A, B, C (GHz): 2.4824, 1.56043, 1.23577
Dipole moment mu (Debye): 1.992
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1134.1018
Zero-point vibrational energy (Hartree): 0.194265
Internal energy at 0 K (Hartree): -367.15386
Internal energy at 298.15 K (Hartree): -367.145099
Enthalpy at 298.15 K (Hartree): -367.144155
Free energy at 298.15 K (Hartree): -367.187082
Heat capacity at 298.15 K (cal/mol K): 34.174
Atomization energy at 0 K (kcal/mol): -2065.931565466
Atomization energy at 298.15 K (kcal/mol): -2079.9871395571
Atomization enthalpy at 298.15 K (kcal/mol): -2092.43503559
Atomization free energy at 298.15 K (kcal/mol): -1917.415245382