Molecule SMILES: c1ccn(c1)C2CCC2
Rotational constants A, B, C (GHz): 4.78195, 1.00117, 0.95288
Dipole moment mu (Debye): 2.0676
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1308.2609
Zero-point vibrational energy (Hartree): 0.173718
Internal energy at 0 K (Hartree): -366.036087
Internal energy at 298.15 K (Hartree): -366.028267
Enthalpy at 298.15 K (Hartree): -366.027323
Free energy at 298.15 K (Hartree): -366.069139
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1992.370567923
Atomization energy at 298.15 K (kcal/mol): -2005.2395224951
Atomization enthalpy at 298.15 K (kcal/mol): -2016.501426518
Atomization free energy at 298.15 K (kcal/mol): -1857.1185330811