Molecule SMILES: CC1CC2CCN2C1=O
Rotational constants A, B, C (GHz): 2.87032, 1.51951, 1.11467
Dipole moment mu (Debye): 3.6802
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1134.9859
Zero-point vibrational energy (Hartree): 0.173029
Internal energy at 0 K (Hartree): -403.182564
Internal energy at 298.15 K (Hartree): -403.174401
Enthalpy at 298.15 K (Hartree): -403.173456
Free energy at 298.15 K (Hartree): -403.215387
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1947.6103509531
Atomization energy at 298.15 K (kcal/mol): -1960.2634424291
Atomization enthalpy at 298.15 K (kcal/mol): -1971.524718943
Atomization free energy at 298.15 K (kcal/mol): -1811.9585928781