Molecule SMILES: C1NC11CCCC11CO1
Rotational constants A, B, C (GHz): 2.08321, 2.03278, 1.2568
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1056.5496
Zero-point vibrational energy (Hartree): 0.172577
Internal energy at 0 K (Hartree): -403.116232
Internal energy at 298.15 K (Hartree): -403.108279
Enthalpy at 298.15 K (Hartree): -403.107335
Free energy at 298.15 K (Hartree): -403.149105
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1905.9864239651
Atomization energy at 298.15 K (kcal/mol): -1918.771292331
Atomization enthalpy at 298.15 K (kcal/mol): -1930.033196354
Atomization free energy at 298.15 K (kcal/mol): -1770.3660413401