Molecule SMILES: O=C1CC2CC2CCN1
Rotational constants A, B, C (GHz): 2.62733, 1.50082, 1.04239
Dipole moment mu (Debye): 3.8745
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1161.948
Zero-point vibrational energy (Hartree): 0.174387
Internal energy at 0 K (Hartree): -403.179073
Internal energy at 298.15 K (Hartree): -403.171116
Enthalpy at 298.15 K (Hartree): -403.170171
Free energy at 298.15 K (Hartree): -403.211704
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1945.4197170341
Atomization energy at 298.15 K (kcal/mol): -1958.202075364
Atomization enthalpy at 298.15 K (kcal/mol): -1969.463351878
Atomization free energy at 298.15 K (kcal/mol): -1809.647477231