Molecule SMILES: O=C1CCNCC11CO1
Rotational constants A, B, C (GHz): 2.49099, 1.68805, 1.14067
Dipole moment mu (Debye): 4.0192
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1076.0612
Zero-point vibrational energy (Hartree): 0.14891
Internal energy at 0 K (Hartree): -439.078196
Internal energy at 298.15 K (Hartree): -439.070333
Enthalpy at 298.15 K (Hartree): -439.069389
Free energy at 298.15 K (Hartree): -439.110795
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1745.785258792
Atomization energy at 298.15 K (kcal/mol): -1756.848869971
Atomization enthalpy at 298.15 K (kcal/mol): -1766.924781984
Atomization free energy at 298.15 K (kcal/mol): -1623.107876801