Molecule SMILES: O=C1NCC2CCCC12
Rotational constants A, B, C (GHz): 2.55903, 1.68756, 1.16995
Dipole moment mu (Debye): 3.6871
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1085.4334
Zero-point vibrational energy (Hartree): 0.175252
Internal energy at 0 K (Hartree): -403.218932
Internal energy at 298.15 K (Hartree): -403.211287
Enthalpy at 298.15 K (Hartree): -403.210343
Free energy at 298.15 K (Hartree): -403.251494
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1970.431598265
Atomization energy at 298.15 K (kcal/mol): -1983.4097394031
Atomization enthalpy at 298.15 K (kcal/mol): -1994.671643426
Atomization free energy at 298.15 K (kcal/mol): -1834.616060341