Molecule SMILES: CC1(CC=CC1)NC=O
Rotational constants A, B, C (GHz): 2.84378, 1.26205, 1.16596
Dipole moment mu (Debye): 3.4767
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1159.7478
Zero-point vibrational energy (Hartree): 0.17116
Internal energy at 0 K (Hartree): -403.190895
Internal energy at 298.15 K (Hartree): -403.182018
Enthalpy at 298.15 K (Hartree): -403.181074
Free energy at 298.15 K (Hartree): -403.224365
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1952.8381284321
Atomization energy at 298.15 K (kcal/mol): -1965.0431784821
Atomization enthalpy at 298.15 K (kcal/mol): -1976.305082505
Atomization free energy at 298.15 K (kcal/mol): -1817.5923686801