Molecule SMILES: OC1CC11C2CC3C2N13
Rotational constants A, B, C (GHz): 3.40552, 1.51796, 1.29534
Dipole moment mu (Debye): 2.3792
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1005.7548
Zero-point vibrational energy (Hartree): 0.147518
Internal energy at 0 K (Hartree): -401.847645
Internal energy at 298.15 K (Hartree): -401.839964
Enthalpy at 298.15 K (Hartree): -401.83902
Free energy at 298.15 K (Hartree): -401.87992
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1737.7882840961
Atomization energy at 298.15 K (kcal/mol): -1748.966729422
Atomization enthalpy at 298.15 K (kcal/mol): -1759.042641435
Atomization free energy at 298.15 K (kcal/mol): -1615.1636128611