Molecule SMILES: O=C1NCCCC11CN1
Rotational constants A, B, C (GHz): 2.5376, 1.69884, 1.14509
Dipole moment mu (Debye): 3.8915
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1084.9791
Zero-point vibrational energy (Hartree): 0.163024
Internal energy at 0 K (Hartree): -419.237348
Internal energy at 298.15 K (Hartree): -419.229532
Enthalpy at 298.15 K (Hartree): -419.228587
Free energy at 298.15 K (Hartree): -419.26965
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1833.383632665
Atomization energy at 298.15 K (kcal/mol): -1845.3652895111
Atomization enthalpy at 298.15 K (kcal/mol): -1856.03357002
Atomization free energy at 298.15 K (kcal/mol): -1703.782316368