Molecule SMILES: CCC12CN1CCC2=O
Rotational constants A, B, C (GHz): 2.61341, 1.54004, 1.12358
Dipole moment mu (Debye): 2.0577
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1145.1926
Zero-point vibrational energy (Hartree): 0.171234
Internal energy at 0 K (Hartree): -403.160206
Internal energy at 298.15 K (Hartree): -403.151575
Enthalpy at 298.15 K (Hartree): -403.150631
Free energy at 298.15 K (Hartree): -403.193468
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1933.5805047311
Atomization energy at 298.15 K (kcal/mol): -1945.939921995
Atomization enthalpy at 298.15 K (kcal/mol): -1957.201826018
Atomization free energy at 298.15 K (kcal/mol): -1798.204223107