Molecule SMILES: O=C1NCC11CCCO1
Rotational constants A, B, C (GHz): 3.0413, 1.33911, 1.21714
Dipole moment mu (Debye): 3.6492
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1092.0837
Zero-point vibrational energy (Hartree): 0.149072
Internal energy at 0 K (Hartree): -439.112568
Internal energy at 298.15 K (Hartree): -439.104432
Enthalpy at 298.15 K (Hartree): -439.103488
Free energy at 298.15 K (Hartree): -439.146315
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1767.3539981401
Atomization energy at 298.15 K (kcal/mol): -1778.246299362
Atomization enthalpy at 298.15 K (kcal/mol): -1788.322211375
Atomization free energy at 298.15 K (kcal/mol): -1645.396996481