Molecule SMILES: C1CCC(=C(C1)C=O)N
Rotational constants A, B, C (GHz): 2.30606, 1.43553, 0.92122
Dipole moment mu (Debye): 4.9999
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1270.1491
Zero-point vibrational energy (Hartree): 0.172489
Internal energy at 0 K (Hartree): -403.194583
Internal energy at 298.15 K (Hartree): -403.185789
Enthalpy at 298.15 K (Hartree): -403.184844
Free energy at 298.15 K (Hartree): -403.227911
Heat capacity at 298.15 K (cal/mol K): 33.809
Atomization energy at 0 K (kcal/mol): -1955.1523816241
Atomization energy at 298.15 K (kcal/mol): -1967.4095149211
Atomization enthalpy at 298.15 K (kcal/mol): -1978.670791435
Atomization free energy at 298.15 K (kcal/mol): -1819.817515594