Molecule SMILES: CC1(C(=O)C=CCN1)C
Rotational constants A, B, C (GHz): 2.22825, 1.75328, 1.26251
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1080.15
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -403.178798
Internal energy at 298.15 K (Hartree): -403.169914
Enthalpy at 298.15 K (Hartree): -403.16897
Free energy at 298.15 K (Hartree): -403.211884
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1945.247152059
Atomization energy at 298.15 K (kcal/mol): -1957.4478095461
Atomization enthalpy at 298.15 K (kcal/mol): -1968.709713569
Atomization free energy at 298.15 K (kcal/mol): -1809.760428851