Molecule SMILES: OCC1=CC2NC2CC1
Rotational constants A, B, C (GHz): 3.42801, 1.13338, 0.93818
Dipole moment mu (Debye): 1.1511
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1281.9337
Zero-point vibrational energy (Hartree): 0.172755
Internal energy at 0 K (Hartree): -403.13289
Internal energy at 298.15 K (Hartree): -403.124452
Enthalpy at 298.15 K (Hartree): -403.123508
Free energy at 298.15 K (Hartree): -403.16599
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1916.439468887
Atomization energy at 298.15 K (kcal/mol): -1928.919995388
Atomization enthalpy at 298.15 K (kcal/mol): -1940.181899411
Atomization free energy at 298.15 K (kcal/mol): -1780.961530805