Molecule SMILES: CC1(C=CC(=O)N1C)C
Rotational constants A, B, C (GHz): 2.44433, 1.57704, 1.21889
Dipole moment mu (Debye): 4.2214
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1110.5881
Zero-point vibrational energy (Hartree): 0.170246
Internal energy at 0 K (Hartree): -403.20731
Internal energy at 298.15 K (Hartree): -403.197993
Enthalpy at 298.15 K (Hartree): -403.197049
Free energy at 298.15 K (Hartree): -403.240848
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1963.138688667
Atomization energy at 298.15 K (kcal/mol): -1975.067634757
Atomization enthalpy at 298.15 K (kcal/mol): -1986.32953878
Atomization free energy at 298.15 K (kcal/mol): -1827.935599527