Molecule SMILES: O=C1CCC2CC2NC1
Rotational constants A, B, C (GHz): 3.11285, 1.34751, 1.03218
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1172.0532
Zero-point vibrational energy (Hartree): 0.173263
Internal energy at 0 K (Hartree): -403.152842
Internal energy at 298.15 K (Hartree): -403.144847
Enthalpy at 298.15 K (Hartree): -403.143903
Free energy at 298.15 K (Hartree): -403.185517
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1928.9595284551
Atomization energy at 298.15 K (kcal/mol): -1941.7180414431
Atomization enthalpy at 298.15 K (kcal/mol): -1952.979945466
Atomization free energy at 298.15 K (kcal/mol): -1793.2148990481