Molecule SMILES: CC1NC11CCC11CN1
Rotational constants A, B, C (GHz): 2.78523, 1.31686, 1.1093
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1202.8162
Zero-point vibrational energy (Hartree): 0.182595
Internal energy at 0 K (Hartree): -383.208934
Internal energy at 298.15 K (Hartree): -383.200036
Enthalpy at 298.15 K (Hartree): -383.199092
Free energy at 298.15 K (Hartree): -383.243016
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1951.886824788
Atomization energy at 298.15 K (kcal/mol): -1964.9672498931
Atomization enthalpy at 298.15 K (kcal/mol): -1976.822149921
Atomization free energy at 298.15 K (kcal/mol): -1810.287536411