Molecule SMILES: CC1C2CN2CCC1=O
Rotational constants A, B, C (GHz): 2.26475, 1.80728, 1.19916
Dipole moment mu (Debye): 1.478
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1085.1723
Zero-point vibrational energy (Hartree): 0.171944
Internal energy at 0 K (Hartree): -403.149946
Internal energy at 298.15 K (Hartree): -403.141532
Enthalpy at 298.15 K (Hartree): -403.140588
Free energy at 298.15 K (Hartree): -403.183251
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1927.142262391
Atomization energy at 298.15 K (kcal/mol): -1939.637849108
Atomization enthalpy at 298.15 K (kcal/mol): -1950.899753131
Atomization free energy at 298.15 K (kcal/mol): -1791.792963654