Molecule SMILES: CCC1CCNC(=O)N1
Rotational constants A, B, C (GHz): 2.59066, 1.21009, 0.86456
Dipole moment mu (Debye): 4.2819
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1368.9996
Zero-point vibrational energy (Hartree): 0.18505
Internal energy at 0 K (Hartree): -420.471915
Internal energy at 298.15 K (Hartree): -420.462737
Enthalpy at 298.15 K (Hartree): -420.461793
Free energy at 298.15 K (Hartree): -420.506152
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1980.2339163541
Atomization energy at 298.15 K (kcal/mol): -1993.1380114301
Atomization enthalpy at 298.15 K (kcal/mol): -2004.992911458
Atomization free energy at 298.15 K (kcal/mol): -1838.4758682