Molecule SMILES: O=C1CC2CCC(C2)N1
Rotational constants A, B, C (GHz): 2.80656, 1.56445, 1.37131
Dipole moment mu (Debye): 3.9088
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1025.9069
Zero-point vibrational energy (Hartree): 0.175631
Internal energy at 0 K (Hartree): -403.216363
Internal energy at 298.15 K (Hartree): -403.209075
Enthalpy at 298.15 K (Hartree): -403.208131
Free energy at 298.15 K (Hartree): -403.248181
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1968.8195276441
Atomization energy at 298.15 K (kcal/mol): -1982.021689495
Atomization enthalpy at 298.15 K (kcal/mol): -1993.283593518
Atomization free energy at 298.15 K (kcal/mol): -1832.537123024