Molecule SMILES: O=CCCC1CC2NC12
Rotational constants A, B, C (GHz): 5.14687, 0.68974, 0.66566
Dipole moment mu (Debye): 4.0433
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1684.448
Zero-point vibrational energy (Hartree): 0.170443
Internal energy at 0 K (Hartree): -403.109916
Internal energy at 298.15 K (Hartree): -403.100987
Enthalpy at 298.15 K (Hartree): -403.100043
Free energy at 298.15 K (Hartree): -403.14493
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1902.0230771211
Atomization energy at 298.15 K (kcal/mol): -1914.1954967031
Atomization enthalpy at 298.15 K (kcal/mol): -1925.457400726
Atomization free energy at 298.15 K (kcal/mol): -1767.746191265