Molecule SMILES: CC1N2CC2CCC1=O
Rotational constants A, B, C (GHz): 2.21776, 1.8733, 1.20502
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1080.3321
Zero-point vibrational energy (Hartree): 0.171901
Internal energy at 0 K (Hartree): -403.149791
Internal energy at 298.15 K (Hartree): -403.141376
Enthalpy at 298.15 K (Hartree): -403.140431
Free energy at 298.15 K (Hartree): -403.183084
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1927.044998496
Atomization energy at 298.15 K (kcal/mol): -1939.539957704
Atomization enthalpy at 298.15 K (kcal/mol): -1950.801234218
Atomization free energy at 298.15 K (kcal/mol): -1791.688169651